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

• ChemBase编号: 358944
• 分子式: C18H22ClN3
• 平均质量: 315.84038
• 单一同位素质量: 315.1502254
• SMILES: N1(Cc2c(Cl)cncc2)C(CCc2ncccc2)CCCC1
• Canonical SMILES: Clc1cnccc1CN1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C18H22ClN3/c19-18-13-20-11-9-15(18)14-22-12-4-2-6-17(22)8-7-16-5-1-3-10-21-16/h1,3,5,9-11,13,17H,2,4,6-8,12,14H2
• InChIKey: RPEJDNOCRZLESO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-({2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 3-chloro-4-({2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}methyl)pyridine
• 别名: 3-chloro-4-{[2-(2-pyridin-2-ylethyl)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): 0.64834017
• LogD (pH = 7.4): 2.4528244
• Log P: 3.3250945
• 摩尔折射率: 90.4487 cm^3
• 极化性: 35.461323 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -1.86
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5