1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase编号: 387681
• 分子式: C22H30ClN3O2
• 平均质量: 403.9455
• 单一同位素质量: 403.2026549
• SMILES: c1(c(c(CN2CC(N(CCc3ncccc3)C)CCC2)ccc1OC)Cl)OC
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CCCC(C1)N(CCc1ccccn1)C
• InChI: InChI=1S/C22H30ClN3O2/c1-25(14-11-18-7-4-5-12-24-18)19-8-6-13-26(16-19)15-17-9-10-20(27-2)22(28-3)21(17)23/h4-5,7,9-10,12,19H,6,8,11,13-16H2,1-3H3
• InChIKey: DCKYYRJLLFSXJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• IUPAC传统名: 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• 别名: 1-(2-chloro-3,4-dimethoxybenzyl)-N-methyl-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.19697237
• LogD (pH = 7.4): 1.7267835
• Log P: 3.512839
• 摩尔折射率: 114.1951 cm^3
• 极化性: 44.768234 Å^3
• 极化表面积: 37.83 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: 5
• 质子供体: 0
• Log P: 3.68
• LOG S: -2.48
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6