1-[(4-chloro-3-fluorophenyl)methyl]-3-(pyrrolidin-1-yl)piperidine

• ChemBase编号: 493085
• 分子式: C16H22ClFN2
• 平均质量: 296.8106832
• 单一同位素质量: 296.14555461
• SMILES: N1(CC(N2CCCC2)CCC1)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: Clc1ccc(cc1F)CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C16H22ClFN2/c17-15-6-5-13(10-16(15)18)11-19-7-3-4-14(12-19)20-8-1-2-9-20/h5-6,10,14H,1-4,7-9,11-12H2
• InChIKey: SFRALUOHPVEUNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chloro-3-fluorophenyl)methyl]-3-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-[(4-chloro-3-fluorophenyl)methyl]-3-(pyrrolidin-1-yl)piperidine
• 别名: 1-(4-chloro-3-fluorobenzyl)-3-(1-pyrrolidinyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.07027282
• LogD (pH = 7.4): 1.0598778
• Log P: 3.5513957
• 摩尔折射率: 82.3932 cm^3
• 极化性: 31.87813 Å^3
• 极化表面积: 6.48 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: 4.06
• LOG S: -2.3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3