N-[(4-methoxy-2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanamine

• ChemBase编号: 335438
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: N(C1CC1)(Cc1c(cc(cc1)OC)C)Cc1cnccc1
• Canonical SMILES: COc1ccc(c(c1)C)CN(C1CC1)Cc1cccnc1
• InChI: InChI=1S/C18H22N2O/c1-14-10-18(21-2)8-5-16(14)13-20(17-6-7-17)12-15-4-3-9-19-11-15/h3-5,8-11,17H,6-7,12-13H2,1-2H3
• InChIKey: KNIBPKNEBGQKPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxy-2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanamine
• IUPAC传统名: N-[(4-methoxy-2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanamine
• 别名: N-(4-methoxy-2-methylbenzyl)-N-(pyridin-3-ylmethyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.63847256
• LogD (pH = 7.4): 2.4125104
• Log P: 3.242758
• 摩尔折射率: 85.772 cm^3
• 极化性: 33.331444 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -1.6
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6