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(3R,5S)-N3-(4-fluorophenyl)-N5-[(4-methoxyphenyl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide

ChemBase ID: 340681
Molecular Formular: C32H32FN3O3
Molecular Mass: 525.6131832
Monoisotopic Mass: 525.24277012
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

Cite this record

CBID:340681 http://www.chembase.cn/molecule-340681.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,5S)-N3-(4-fluorophenyl)-N5-[(4-methoxyphenyl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide
IUPAC Traditional name
(3R,5S)-N3-(4-fluorophenyl)-N5-[(4-methoxyphenyl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide
Synonyms
(3R,5S)-N-(4-fluorophenyl)-N'-(4-methoxybenzyl)-1-(2-naphthylmethyl)-3,5-piperidinedicarboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13913276 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.160906  H Acceptors
H Donor LogD (pH = 5.5) 1.7361209 
LogD (pH = 7.4) 3.143176  Log P 5.0723286 
Molar Refractivity 151.6531 cm3 Polarizability 58.9635 Å3
Polar Surface Area 70.67 Å2 Rotatable Bonds
Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 6.66  LOG S -5.72 
Polar Surface Area 70.67 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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