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ethyl 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
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ChemBase ID:
470239
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Molecular Formular:
C23H33N3O3
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Molecular Mass:
399.52642
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Monoisotopic Mass:
399.25219193
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SMILES and InChIs
SMILES:
c1(c(n(nc1)CC)C)CN1CC(C(=O)OCC)(Cc2cc(OC)ccc2)CCC1
Canonical SMILES:
CCOC(=O)C1(CCCN(C1)Cc1cnn(c1C)CC)Cc1cccc(c1)OC
InChI:
InChI=1S/C23H33N3O3/c1-5-26-18(3)20(15-24-26)16-25-12-8-11-23(17-25,22(27)29-6-2)14-19-9-7-10-21(13-19)28-4/h7,9-10,13,15H,5-6,8,11-12,14,16-17H2,1-4H3
InChIKey:
PXFQZOBFMNTGRG-UHFFFAOYSA-N
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Cite this record
CBID:470239 http://www.chembase.cn/molecule-470239.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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ethyl 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
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IUPAC Traditional name
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ethyl 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
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Synonyms
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ethyl 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-(3-methoxybenzyl)-3-piperidinecarboxylate
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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)
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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0.6482972
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LogD (pH = 7.4)
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2.3779614
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Log P
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3.6073077
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Molar Refractivity
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126.8082 cm3
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Polarizability
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44.58619 Å3
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Polar Surface Area
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56.59 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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0
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Log P
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4.21
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LOG S
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-3.37
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Polar Surface Area
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56.59 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent