2-(4-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}phenyl)ethan-1-amine

• ChemBase编号: 431585
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: N1(c2c(cncc2)C)CCN(Cc2ccc(cc2)CCN)CCC1
• Canonical SMILES: NCCc1ccc(cc1)CN1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C20H28N4/c1-17-15-22-10-8-20(17)24-12-2-11-23(13-14-24)16-19-5-3-18(4-6-19)7-9-21/h3-6,8,10,15H,2,7,9,11-14,16,21H2,1H3
• InChIKey: KKVMWEWVRAGMSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}phenyl)ethan-1-amine
• IUPAC传统名: 2-(4-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}phenyl)ethanamine
• 别名: 2-(4-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl}phenyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.6637464
• LogD (pH = 7.4): -2.22464
• Log P: 2.4230206
• 摩尔折射率: 102.1274 cm^3
• 极化性: 38.94226 Å^3
• 极化表面积: 45.39 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: 1
• Log P: 2.29
• LOG S: -2.51
• 极化表面积: 45.39 Å^2
• 可自由旋转的化学键: 5