3-chloro-4-{[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}pyridine

• ChemBase编号: 859899
• 分子式: C16H24ClN3
• 平均质量: 293.83486
• 单一同位素质量: 293.16587546
• SMILES: N1(Cc2c(Cl)cncc2)C(CN2CCCC2)CCCC1
• Canonical SMILES: Clc1cnccc1CN1CCCCC1CN1CCCC1
• InChI: InChI=1S/C16H24ClN3/c17-16-11-18-7-6-14(16)12-20-10-2-1-5-15(20)13-19-8-3-4-9-19/h6-7,11,15H,1-5,8-10,12-13H2
• InChIKey: BDFCGYHTHASVHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-{[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 3-chloro-4-{[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}pyridine
• 别名: 3-chloro-4-{[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8715601
• LogD (pH = 7.4): 0.28157854
• Log P: 2.63559
• 摩尔折射率: 84.6209 cm^3
• 极化性: 33.162567 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.56
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4