(4S)-1-(1,4-dimethyl-1H-indole-2-carbonyl)-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 521429
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(n(c2c(c1)c(ccc2)C)C)C(=O)N1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2C)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C19H26N2O2/c1-13-7-6-8-15-14(13)11-16(20(15)5)17(22)21-10-9-19(4,23)18(2,3)12-21/h6-8,11,23H,9-10,12H2,1-5H3/t19-/m0/s1
• InChIKey: RMRDOLHQUKJIGT-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-(1,4-dimethyl-1H-indole-2-carbonyl)-3,3,4-trimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-(1,4-dimethylindole-2-carbonyl)-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S*)-1-[(1,4-dimethyl-1H-indol-2-yl)carbonyl]-3,3,4-trimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.503879
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.59741
• LogD (pH = 7.4): 2.5974102
• Log P: 2.5974102
• 摩尔折射率: 92.9535 cm^3
• 极化性: 36.528103 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.18
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 1