N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)cyclopropanamine

• ChemBase编号: 465913
• 分子式: C18H21ClN2O2
• 平均质量: 332.82454
• 单一同位素质量: 332.1291556
• SMILES: c1(c(c(c(cc1)OC)OC)Cl)CN(C1CC1)Cc1ccncc1
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN(C1CC1)Cc1ccncc1
• InChI: InChI=1S/C18H21ClN2O2/c1-22-16-6-3-14(17(19)18(16)23-2)12-21(15-4-5-15)11-13-7-9-20-10-8-13/h3,6-10,15H,4-5,11-12H2,1-2H3
• InChIKey: RIOQLMKJPGFPRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)cyclopropanamine
• IUPAC传统名: N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)cyclopropanamine
• 别名: (2-chloro-3,4-dimethoxybenzyl)cyclopropyl(pyridin-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8072923
• LogD (pH = 7.4): 3.0676239
• Log P: 3.17571
• 摩尔折射率: 91.9988 cm^3
• 极化性: 35.94872 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.24
• LOG S: -2.09
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 7