3-{[(3S,4S)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl}-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 820138
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1C[C@H]([C@H](c2cc(OC)ccc2)CC1)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C23H26N2O3/c1-24-21-9-4-3-6-17(21)12-18(23(24)27)14-25-11-10-20(22(26)15-25)16-7-5-8-19(13-16)28-2/h3-9,12-13,20,22,26H,10-11,14-15H2,1-2H3/t20-,22+/m0/s1
• InChIKey: WRMBWEUZWDYOAF-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S,4S)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl}-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(3S,4S)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl}-1-methylquinolin-2-one
• 别名: 3-{[(3S*,4S*)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl}-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.456747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4930136
• LogD (pH = 7.4): 1.2540854
• Log P: 2.4013023
• 摩尔折射率: 110.787 cm^3
• 极化性: 42.493164 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.13
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 4