[(3-chloropyridin-4-yl)methyl](methyl)(quinolin-6-ylmethyl)amine

• ChemBase编号: 828390
• 分子式: C17H16ClN3
• 平均质量: 297.78204
• 单一同位素质量: 297.10327521
• SMILES: c1(CN(Cc2cc3c(nccc3)cc2)C)c(Cl)cncc1
• Canonical SMILES: CN(Cc1ccncc1Cl)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C17H16ClN3/c1-21(12-15-6-8-19-10-16(15)18)11-13-4-5-17-14(9-13)3-2-7-20-17/h2-10H,11-12H2,1H3
• InChIKey: QATZFYXBZWJZQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloropyridin-4-yl)methyl](methyl)(quinolin-6-ylmethyl)amine
• IUPAC传统名: [(3-chloropyridin-4-yl)methyl](methyl)(quinolin-6-ylmethyl)amine
• 别名: 1-(3-chloropyridin-4-yl)-N-methyl-N-(quinolin-6-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.54922
• LogD (pH = 7.4): 3.0016887
• Log P: 3.1831427
• 摩尔折射率: 85.7825 cm^3
• 极化性: 34.602818 Å^3
• 极化表面积: 29.02 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: 3.06
• LOG S: -2.98
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4