2-{[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methyl}-6,8-dimethyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 594704
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: c12c([nH]c(cc1=O)CN1C[C@H]([C@@](CC1)(CCOC)O)C)c(cc(c2)C)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1cc(=O)c2c([nH]1)c(C)cc(c2)C
• InChI: InChI=1S/C21H30N2O3/c1-14-9-15(2)20-18(10-14)19(24)11-17(22-20)13-23-7-5-21(25,6-8-26-4)16(3)12-23/h9-11,16,25H,5-8,12-13H2,1-4H3,(H,22,24)/t16-,21-/m1/s1
• InChIKey: BQBVMVAYIDAISE-IIBYNOLFSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methyl}-6,8-dimethyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-{[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methyl}-6,8-dimethyl-1H-quinolin-4-one
• 别名: 2-{[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methyl}-6,8-dimethylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 10.464031
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.21475549
• LogD (pH = 7.4): 1.9616488
• Log P: 2.5748181
• 摩尔折射率: 108.1299 cm^3
• 极化性: 40.122974 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.74
• LOG S: -4.0
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 5