(2-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}-8-methylquinolin-3-yl)methanol

• ChemBase编号: 490598
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(nc2c(cc1CO)cccc2C)N1CCC(C(N(C)C)C)CC1
• Canonical SMILES: OCc1cc2cccc(c2nc1N1CCC(CC1)C(N(C)C)C)C
• InChI: InChI=1S/C20H29N3O/c1-14-6-5-7-17-12-18(13-24)20(21-19(14)17)23-10-8-16(9-11-23)15(2)22(3)4/h5-7,12,15-16,24H,8-11,13H2,1-4H3
• InChIKey: WUPVBZAUSOGNIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}-8-methylquinolin-3-yl)methanol
• IUPAC传统名: (2-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}-8-methylquinolin-3-yl)methanol
• 别名: (2-{4-[1-(dimethylamino)ethyl]-1-piperidinyl}-8-methyl-3-quinolinyl)methanol

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25876236
• LogD (pH = 7.4): 0.6969024
• Log P: 3.4834554
• 摩尔折射率: 101.2664 cm^3
• 极化性: 39.720867 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.685986

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -1.76
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4