[(6-chloropyridin-3-yl)methyl]({4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl}methyl)amine

• ChemBase编号: 856046
• 分子式: C21H28ClN3O
• 平均质量: 373.91952
• 单一同位素质量: 373.19209021
• SMILES: n1c(Cl)ccc(c1)CNCc1ccc(cc1)OCCN1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)CCOc1ccc(cc1)CNCc1ccc(nc1)Cl
• InChI: InChI=1S/C21H28ClN3O/c1-17-3-2-10-25(16-17)11-12-26-20-7-4-18(5-8-20)13-23-14-19-6-9-21(22)24-15-19/h4-9,15,17,23H,2-3,10-14,16H2,1H3
• InChIKey: CYFNMXOEECBITQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-chloropyridin-3-yl)methyl]({4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl}methyl)amine
• IUPAC传统名: [(6-chloropyridin-3-yl)methyl]({4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl}methyl)amine
• 别名: 1-(6-chloropyridin-3-yl)-N-{4-[2-(3-methylpiperidin-1-yl)ethoxy]benzyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.127072
• LogD (pH = 7.4): 1.0540148
• Log P: 3.9389293
• 摩尔折射率: 108.7237 cm^3
• 极化性: 42.3654 Å^3
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.0
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 8