2-(4-chlorophenyl)-1-[3-(piperidin-1-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 384613
• Molecular Formular: C17H23ClN2O
• Molecular Mass: 306.83032
• Monoisotopic Mass: 306.14989105
• SMILES: N1(C(=O)Cc2ccc(Cl)cc2)CC(N2CCCCC2)CC1
• Canonical SMILES: Clc1ccc(cc1)CC(=O)N1CCC(C1)N1CCCCC1
• InChI: InChI=1S/C17H23ClN2O/c18-15-6-4-14(5-7-15)12-17(21)20-11-8-16(13-20)19-9-2-1-3-10-19/h4-7,16H,1-3,8-13H2
• InChIKey: XAVQWBVMFOQDIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-1-[3-(piperidin-1-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-chlorophenyl)-1-[3-(piperidin-1-yl)pyrrolidin-1-yl]ethanone
• Synonyms: 1-{1-[(4-chlorophenyl)acetyl]pyrrolidin-3-yl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.4249066
• LogD (pH = 7.4): 1.2446359
• Log P: 2.6726608
• Molar Refractivity: 86.5137 cm^3
• Polarizability: 33.72012 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.95
• LOG S: -3.96
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3