N-[(3-chloropyridin-4-yl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanamine

• ChemBase编号: 637077
• 分子式: C15H16ClN3
• 平均质量: 273.76064
• 单一同位素质量: 273.10327521
• SMILES: N(C1CC1)(Cc1c(Cl)cncc1)Cc1cnccc1
• Canonical SMILES: Clc1cnccc1CN(C1CC1)Cc1cccnc1
• InChI: InChI=1S/C15H16ClN3/c16-15-9-18-7-5-13(15)11-19(14-3-4-14)10-12-2-1-6-17-8-12/h1-2,5-9,14H,3-4,10-11H2
• InChIKey: OUPDPYRSGDXVJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chloropyridin-4-yl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanamine
• IUPAC传统名: N-[(3-chloropyridin-4-yl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanamine
• 别名: N-[(3-chloropyridin-4-yl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanamine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.144778
• LogD (pH = 7.4): 2.210005
• Log P: 2.27338
• 摩尔折射率: 76.9155 cm^3
• 极化性: 30.005701 Å^3
• 极化表面积: 29.02 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -0.66
• 极化表面积: 29.02 Å^2