N-{[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl}cyclopropanamine

• ChemBase编号: 856946
• 分子式: C20H19FN2
• 平均质量: 306.3766632
• 单一同位素质量: 306.15322684
• SMILES: n1c(c(cc2c1ccc(c2)C)CNC1CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc2ccc(cc2cc1CNC1CC1)C
• InChI: InChI=1S/C20H19FN2/c1-13-2-9-19-15(10-13)11-16(12-22-18-7-8-18)20(23-19)14-3-5-17(21)6-4-14/h2-6,9-11,18,22H,7-8,12H2,1H3
• InChIKey: BFJLNJIRHGKWOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl}cyclopropanamine
• IUPAC传统名: N-{[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl}cyclopropanamine
• 别名: N-{[2-(4-fluorophenyl)-6-methyl-3-quinolinyl]methyl}cyclopropanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6565741
• LogD (pH = 7.4): 2.667986
• Log P: 4.8440127
• 摩尔折射率: 90.4603 cm^3
• 极化性: 37.573006 Å^3
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.2
• LOG S: -4.43
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 4