3-(3-chlorobenzoyl)-1-cyclopentylpiperidine

• ChemBase编号: 863585
• 分子式: C17H22ClNO
• 平均质量: 291.81568
• 单一同位素质量: 291.13899201
• SMILES: N1(CC(C(=O)c2cc(Cl)ccc2)CCC1)C1CCCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)C1CCCC1
• InChI: InChI=1S/C17H22ClNO/c18-15-7-3-5-13(11-15)17(20)14-6-4-10-19(12-14)16-8-1-2-9-16/h3,5,7,11,14,16H,1-2,4,6,8-10,12H2
• InChIKey: RJZUIWNAWGHYLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorobenzoyl)-1-cyclopentylpiperidine
• IUPAC传统名: 3-(3-chlorobenzoyl)-1-cyclopentylpiperidine
• 别名: (3-chlorophenyl)(1-cyclopentyl-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.345425
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9159635
• LogD (pH = 7.4): 2.4946122
• Log P: 4.132173
• 摩尔折射率: 83.2511 cm^3
• 极化性: 32.568436 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.43
• LOG S: -3.55
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3