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(3R,5S)-N3-(4-fluorophenyl)-N5-[(4-methoxyphenyl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide
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ChemBase ID:
340681
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Molecular Formular:
C32H32FN3O3
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Molecular Mass:
525.6131832
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Monoisotopic Mass:
525.24277012
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SMILES and InChIs
SMILES:
[C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2ccc(cc2)OC)CN(C1)Cc1cc2c(cc1)cccc2
Canonical SMILES:
COc1ccc(cc1)CNC(=O)[C@@H]1CN(Cc2ccc3c(c2)cccc3)C[C@@H](C1)C(=O)Nc1ccc(cc1)F
InChI:
InChI=1S/C32H32FN3O3/c1-39-30-14-7-22(8-15-30)18-34-31(37)26-17-27(32(38)35-29-12-10-28(33)11-13-29)21-36(20-26)19-23-6-9-24-4-2-3-5-25(24)16-23/h2-16,26-27H,17-21H2,1H3,(H,34,37)(H,35,38)/t26-,27+/m0/s1
InChIKey:
SCJKSITWCJNGNQ-RRPNLBNLSA-N
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Cite this record
CBID:340681 http://www.chembase.cn/molecule-340681.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3R,5S)-N3-(4-fluorophenyl)-N5-[(4-methoxyphenyl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide
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IUPAC Traditional name
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(3R,5S)-N3-(4-fluorophenyl)-N5-[(4-methoxyphenyl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide
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Synonyms
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(3R,5S)-N-(4-fluorophenyl)-N'-(4-methoxybenzyl)-1-(2-naphthylmethyl)-3,5-piperidinedicarboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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14.160906
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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1.7361209
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LogD (pH = 7.4)
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3.143176
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Log P
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5.0723286
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Molar Refractivity
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151.6531 cm3
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Polarizability
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58.9635 Å3
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Polar Surface Area
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70.67 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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false
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H Acceptors
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4
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H Donor
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2
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Log P
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6.66
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LOG S
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-5.72
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Polar Surface Area
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70.67 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent