3-{[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}-7-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 736611
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CCC(C(O)(C)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCC(CC1)C(O)(C)C
• InChI: InChI=1S/C19H26N2O2/c1-13-4-5-14-11-15(18(22)20-17(14)10-13)12-21-8-6-16(7-9-21)19(2,3)23/h4-5,10-11,16,23H,6-9,12H2,1-3H3,(H,20,22)
• InChIKey: GZCHAUWYRLQUBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}-7-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}-7-methyl-1H-quinolin-2-one
• 别名: 3-{[4-(1-hydroxy-1-methylethyl)piperidin-1-yl]methyl}-7-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.546127
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5646259
• LogD (pH = 7.4): 1.1599332
• Log P: 2.4099016
• 摩尔折射率: 95.7783 cm^3
• 极化性: 35.908756 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.81
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3