(1-{2-[(6-ethyl-4-methylquinolin-2-yl)amino]ethyl}piperidin-3-yl)methanol

• ChemBase编号: 452155
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: n1c2c(c(cc1NCCN1CC(CO)CCC1)C)cc(cc2)CC
• Canonical SMILES: OCC1CCCN(C1)CCNc1cc(C)c2c(n1)ccc(c2)CC
• InChI: InChI=1S/C20H29N3O/c1-3-16-6-7-19-18(12-16)15(2)11-20(22-19)21-8-10-23-9-4-5-17(13-23)14-24/h6-7,11-12,17,24H,3-5,8-10,13-14H2,1-2H3,(H,21,22)
• InChIKey: KWNINALISLDGPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{2-[(6-ethyl-4-methylquinolin-2-yl)amino]ethyl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{2-[(6-ethyl-4-methylquinolin-2-yl)amino]ethyl}piperidin-3-yl)methanol
• 别名: (1-{2-[(6-ethyl-4-methylquinolin-2-yl)amino]ethyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.431463
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.022032099
• LogD (pH = 7.4): 2.1025364
• Log P: 3.5084093
• 摩尔折射率: 101.6326 cm^3
• 极化性: 39.642387 Å^3
• 极化表面积: 48.39 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: 2
• Log P: 3.99
• LOG S: -3.99
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 6