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

• ChemBase编号: 630204
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C16H18N2O4/c19-9-10-5-6-18(8-15(10)21)16(22)13-7-14(20)11-3-1-2-4-12(11)17-13/h1-4,7,10,15,19,21H,5-6,8-9H2,(H,17,20)/t10-,15+/m1/s1
• InChIKey: XWXGUMIPBCXCMP-BMIGLBTASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.282011
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.03740826
• LogD (pH = 7.4): -0.0874423
• Log P: -0.03672057
• 摩尔折射率: 83.7446 cm^3
• 极化性: 30.720736 Å^3
• 极化表面积: 89.87 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: 3
• Log P: 0.22
• LOG S: -2.9
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 2