1-[(3,5-dichloropyridin-4-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 744981
• 分子式: C17H20Cl2N4
• 平均质量: 351.2735
• 单一同位素质量: 350.10650202
• SMILES: c1(CN2CCN(Cc3cnccc3)CCC2)c(Cl)cncc1Cl
• Canonical SMILES: Clc1cncc(c1CN1CCCN(CC1)Cc1cccnc1)Cl
• InChI: InChI=1S/C17H20Cl2N4/c18-16-10-21-11-17(19)15(16)13-23-6-2-5-22(7-8-23)12-14-3-1-4-20-9-14/h1,3-4,9-11H,2,5-8,12-13H2
• InChIKey: VHJVAUBYAYJSHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dichloropyridin-4-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[(3,5-dichloropyridin-4-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(3-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.32852444
• LogD (pH = 7.4): 1.4486293
• Log P: 2.3189394
• 摩尔折射率: 95.4246 cm^3
• 极化性: 37.110176 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -1.05
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4