(4S)-1-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 730214
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C19H26N2O3/c1-18(2)12-21(9-8-19(18,3)23)17(22)16-11-13-10-14(24-5)6-7-15(13)20(16)4/h6-7,10-11,23H,8-9,12H2,1-5H3/t19-/m0/s1
• InChIKey: NLTQDWSIDNHLGZ-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-3,3,4-trimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-(5-methoxy-1-methylindole-2-carbonyl)-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S*)-1-[(5-methoxy-1-methyl-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9263175
• LogD (pH = 7.4): 1.9263176
• Log P: 1.9263176
• 摩尔折射率: 94.3755 cm^3
• 极化性: 37.269524 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.83
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 2