3-{[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 526773
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=c1[nH]c2ccccc2cc1CN1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C23H26N2O2/c1-23(27)11-12-25(16-20(23)13-17-7-3-2-4-8-17)15-19-14-18-9-5-6-10-21(18)24-22(19)26/h2-10,14,20,27H,11-13,15-16H2,1H3,(H,24,26)/t20-,23+/m0/s1
• InChIKey: XASGPXUACSJHMQ-NZQKXSOJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.525541
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.14171353
• LogD (pH = 7.4): 1.4344069
• Log P: 3.0770006
• 摩尔折射率: 110.6127 cm^3
• 极化性: 41.835938 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.5
• LOG S: -4.83
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4