2-[1-(2,7-dimethylquinoline-4-carbonyl)piperidin-4-yl]ethan-1-ol

• ChemBase编号: 429832
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)C)N1CCC(CC1)CCO
• Canonical SMILES: OCCC1CCN(CC1)C(=O)c1cc(C)nc2c1ccc(c2)C
• InChI: InChI=1S/C19H24N2O2/c1-13-3-4-16-17(12-14(2)20-18(16)11-13)19(23)21-8-5-15(6-9-21)7-10-22/h3-4,11-12,15,22H,5-10H2,1-2H3
• InChIKey: VATCYMMWUCMHMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,7-dimethylquinoline-4-carbonyl)piperidin-4-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2,7-dimethylquinoline-4-carbonyl)piperidin-4-yl]ethanol
• 别名: 2-{1-[(2,7-dimethylquinolin-4-yl)carbonyl]piperidin-4-yl}ethanol

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 17.086569
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2095795
• LogD (pH = 7.4): 2.2188404
• Log P: 2.2189598
• 摩尔折射率: 91.7041 cm^3
• 极化性: 36.097015 Å^3
• 极化表面积: 53.43 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.31
• 极化表面积: 53.43 Å^2