8-(4-hydroxypiperidine-1-carbonyl)-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 530285
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: c12c(C(=O)N3CCC(CC3)O)cccc1c(=O)cc([nH]2)C
• Canonical SMILES: OC1CCN(CC1)C(=O)c1cccc2c1[nH]c(C)cc2=O
• InChI: InChI=1S/C16H18N2O3/c1-10-9-14(20)12-3-2-4-13(15(12)17-10)16(21)18-7-5-11(19)6-8-18/h2-4,9,11,19H,5-8H2,1H3,(H,17,20)
• InChIKey: MRMVLUKHZUFCHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-hydroxypiperidine-1-carbonyl)-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-(4-hydroxypiperidine-1-carbonyl)-2-methyl-1H-quinolin-4-one
• 别名: 8-[(4-hydroxypiperidin-1-yl)carbonyl]-2-methylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 10.709628
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.768052
• LogD (pH = 7.4): 0.7678524
• Log P: 0.76805466
• 摩尔折射率: 83.4339 cm^3
• 极化性: 29.859869 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.21
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 1