N-[(5-chloro-2,4-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanamine

• ChemBase编号: 461552
• 分子式: C18H21ClN2O2
• 平均质量: 332.82454
• 单一同位素质量: 332.1291556
• SMILES: c1(CN(C2CC2)Cc2cnccc2)c(cc(c(c1)Cl)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1CN(C1CC1)Cc1cccnc1)Cl
• InChI: InChI=1S/C18H21ClN2O2/c1-22-17-9-18(23-2)16(19)8-14(17)12-21(15-5-6-15)11-13-4-3-7-20-10-13/h3-4,7-10,15H,5-6,11-12H2,1-2H3
• InChIKey: IDGSNRPACMTUFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2,4-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanamine
• IUPAC传统名: N-[(5-chloro-2,4-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanamine
• 别名: (5-chloro-2,4-dimethoxybenzyl)cyclopropyl(pyridin-3-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5581772
• LogD (pH = 7.4): 2.9951963
• Log P: 3.17571
• 摩尔折射率: 91.9988 cm^3
• 极化性: 35.93528 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: 3.07
• LOG S: -1.94
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 7