ethyl 4-[(2-chlorophenyl)methyl]-1-cyclopentanecarbonylpiperidine-4-carboxylate

• ChemBase ID: 395667
• Molecular Formular: C21H28ClNO3
• Molecular Mass: 377.90492
• Monoisotopic Mass: 377.17577144
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)OCC)(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C1CCCC1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H28ClNO3/c1-2-26-20(25)21(15-17-9-5-6-10-18(17)22)11-13-23(14-12-21)19(24)16-7-3-4-8-16/h5-6,9-10,16H,2-4,7-8,11-15H2,1H3
• InChIKey: RFKJCKDCCWGVFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(2-chlorophenyl)methyl]-1-cyclopentanecarbonylpiperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-[(2-chlorophenyl)methyl]-1-cyclopentanecarbonylpiperidine-4-carboxylate
• Synonyms: ethyl 4-(2-chlorobenzyl)-1-(cyclopentylcarbonyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.400241
• LogD (pH = 7.4): 4.400242
• Log P: 4.400242
• Molar Refractivity: 102.7619 cm^3
• Polarizability: 40.34089 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.64
• LOG S: -3.91
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4