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ethyl 3-benzyl-1-[(4-methoxy-2-methylphenyl)carbamoyl]piperidine-3-carboxylate
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ChemBase ID:
340131
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Molecular Formular:
C24H30N2O4
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Molecular Mass:
410.506
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Monoisotopic Mass:
410.22055745
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SMILES and InChIs
SMILES:
C1(CN(C(=O)Nc2c(cc(cc2)OC)C)CCC1)(C(=O)OCC)Cc1ccccc1
Canonical SMILES:
CCOC(=O)C1(CCCN(C1)C(=O)Nc1ccc(cc1C)OC)Cc1ccccc1
InChI:
InChI=1S/C24H30N2O4/c1-4-30-22(27)24(16-19-9-6-5-7-10-19)13-8-14-26(17-24)23(28)25-21-12-11-20(29-3)15-18(21)2/h5-7,9-12,15H,4,8,13-14,16-17H2,1-3H3,(H,25,28)
InChIKey:
OHYSUYGPWAJQOS-UHFFFAOYSA-N
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Cite this record
CBID:340131 http://www.chembase.cn/molecule-340131.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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ethyl 3-benzyl-1-[(4-methoxy-2-methylphenyl)carbamoyl]piperidine-3-carboxylate
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IUPAC Traditional name
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ethyl 3-benzyl-1-[(4-methoxy-2-methylphenyl)carbamoyl]piperidine-3-carboxylate
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Synonyms
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ethyl 3-benzyl-1-{[(4-methoxy-2-methylphenyl)amino]carbonyl}-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)
Acid pKa
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14.250815
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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4.54662
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LogD (pH = 7.4)
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4.54662
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Log P
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4.54662
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Molar Refractivity
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117.8381 cm3
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Polarizability
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44.987877 Å3
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Polar Surface Area
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67.87 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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4.34
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LOG S
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-6.27
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Polar Surface Area
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67.87 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent