3-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-6-methoxy-1,4-dihydroquinolin-4-one

• ChemBase编号: 359978
• 分子式: C17H20N2O5
• 平均质量: 332.3511
• 单一同位素质量: 332.13722175
• SMILES: c1(C(=O)N2C[C@@H]([C@H](CC2)CO)O)c(=O)c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1c[nH]c2c(c1=O)cc(cc2)OC
• InChI: InChI=1S/C17H20N2O5/c1-24-11-2-3-14-12(6-11)16(22)13(7-18-14)17(23)19-5-4-10(9-20)15(21)8-19/h2-3,6-7,10,15,20-21H,4-5,8-9H2,1H3,(H,18,22)/t10-,15+/m1/s1
• InChIKey: AZTSXXUDIXYEOG-BMIGLBTASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-6-methoxy-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-6-methoxy-1H-quinolin-4-one
• 别名: 3-{[(3R*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]carbonyl}-6-methoxy-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 7.770279
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.237
• LogD (pH = 7.4): -0.37987554
• Log P: -0.23477525
• 摩尔折射率: 88.9768 cm^3
• 极化性: 33.26399 Å^3
• 极化表面积: 99.1 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: 5
• 质子供体: 3
• Log P: 0.42
• LOG S: -1.98
• 极化表面积: 102.86 Å^2
• 可自由旋转的化学键: 3