4-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 318801
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(C(=O)N2C[C@@H]([C@H](CC2)CO)O)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C17H20N2O4/c1-18-14-5-3-2-4-12(14)13(8-16(18)22)17(23)19-7-6-11(10-20)15(21)9-19/h2-5,8,11,15,20-21H,6-7,9-10H2,1H3/t11-,15+/m1/s1
• InChIKey: CBBVBAGHHVOESW-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1-methylquinolin-2-one
• 别名: 4-{[(3R*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]carbonyl}-1-methyl-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 14.4344015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.66198206
• LogD (pH = 7.4): -0.66198146
• Log P: -0.6619814
• 摩尔折射率: 85.8149 cm^3
• 极化性: 32.625664 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.73
• LOG S: -2.19
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 2