8-chloro-2-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 331830
• 分子式: C16H19ClN2O3
• 平均质量: 322.78666
• 单一同位素质量: 322.10842016
• SMILES: c12[nH]c(cc(=O)c1cccc2Cl)CN1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)Cc1cc(=O)c2c([nH]1)c(Cl)ccc2
• InChI: InChI=1S/C16H19ClN2O3/c17-13-3-1-2-12-14(21)6-11(18-16(12)13)7-19-5-4-10(9-20)15(22)8-19/h1-3,6,10,15,20,22H,4-5,7-9H2,(H,18,21)/t10-,15+/m1/s1
• InChIKey: UQEXOHPNYYTPNW-BMIGLBTASA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-chloro-2-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}-1H-quinolin-4-one
• 别名: 8-chloro-2-{[(3R*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]methyl}-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 9.674042
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.013433405
• LogD (pH = 7.4): 1.0933838
• Log P: 1.1631974
• 摩尔折射率: 88.7181 cm^3
• 极化性: 32.89996 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 3
• Log P: 2.66
• LOG S: -2.82
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 3