3-{[4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]methyl}-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 636838
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1CCC(C(C(C)C)O)CC1
• Canonical SMILES: CC(C(C1CCN(CC1)Cc1cc2cc(C)ccc2[nH]c1=O)O)C
• InChI: InChI=1S/C20H28N2O2/c1-13(2)19(23)15-6-8-22(9-7-15)12-17-11-16-10-14(3)4-5-18(16)21-20(17)24/h4-5,10-11,13,15,19,23H,6-9,12H2,1-3H3,(H,21,24)
• InChIKey: CQQHHMSHMFAWMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]methyl}-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]methyl}-6-methyl-1H-quinolin-2-one
• 别名: 3-{[4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]methyl}-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.812077
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.17202587
• LogD (pH = 7.4): 1.9291211
• Log P: 3.0168202
• 摩尔折射率: 100.1357 cm^3
• 极化性: 37.75238 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.24
• LOG S: -4.36
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4