N-(2-phenylpropyl)-N-(pyridin-4-ylmethyl)cyclopropanamine

• ChemBase编号: 458130
• 分子式: C18H22N2
• 平均质量: 266.38068
• 单一同位素质量: 266.17829871
• SMILES: N(C1CC1)(CC(c1ccccc1)C)Cc1ccncc1
• Canonical SMILES: CC(c1ccccc1)CN(C1CC1)Cc1ccncc1
• InChI: InChI=1S/C18H22N2/c1-15(17-5-3-2-4-6-17)13-20(18-7-8-18)14-16-9-11-19-12-10-16/h2-6,9-12,15,18H,7-8,13-14H2,1H3
• InChIKey: VEXDHNSQIIPUSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenylpropyl)-N-(pyridin-4-ylmethyl)cyclopropanamine
• IUPAC传统名: N-(2-phenylpropyl)-N-(pyridin-4-ylmethyl)cyclopropanamine
• 别名: N-(2-phenylpropyl)-N-(pyridin-4-ylmethyl)cyclopropanamine

理论计算性质

JChem

• LogD (pH = 7.4): 1.6134837
• Log P: 3.5406418
• 摩尔折射率: 83.4942 cm^3
• 极化性: 32.698265 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.20324291

Provided by Chembridge

• Log P: 3.3
• LOG S: -1.65
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 0