4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-cyclopentanecarbonylpiperidine

• ChemBase ID: 772255
• Molecular Formular: C22H31ClN2O
• Molecular Mass: 374.94734
• Monoisotopic Mass: 374.2124913
• SMILES: N1(C(=O)C2CCCC2)CCC(C2CN(Cc3ccc(Cl)cc3)CC2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCC(C1)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C22H31ClN2O/c23-21-7-5-17(6-8-21)15-24-12-9-20(16-24)18-10-13-25(14-11-18)22(26)19-3-1-2-4-19/h5-8,18-20H,1-4,9-16H2
• InChIKey: AYILSPZKGHOJJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-cyclopentanecarbonylpiperidine
• IUPAC Traditional name: 4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-cyclopentanecarbonylpiperidine
• Synonyms: 4-[1-(4-chlorobenzyl)-3-pyrrolidinyl]-1-(cyclopentylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.954109
• LogD (pH = 7.4): 2.5428658
• Log P: 4.159977
• Molar Refractivity: 107.965 cm^3
• Polarizability: 42.199993 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.97
• LOG S: -4.43
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4