(3S,4R)-1-(2,3-dimethyl-1H-indole-5-carbonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol

• ChemBase编号: 558257
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C(=O)c2cc3c(c([nH]c3cc2)C)C)C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc2c(c1)c(C)c([nH]2)C)C
• InChI: InChI=1S/C21H30N2O2/c1-13(2)10-17-12-23(9-8-21(17,5)25)20(24)16-6-7-19-18(11-16)14(3)15(4)22-19/h6-7,11,13,17,22,25H,8-10,12H2,1-5H3/t17-,21+/m0/s1
• InChIKey: JGAMOVZJIWNDKV-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,3-dimethyl-1H-indole-5-carbonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-1-(2,3-dimethyl-1H-indole-5-carbonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• 别名: (3S*,4R*)-1-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-3-isobutyl-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.70549
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.337099
• LogD (pH = 7.4): 3.337099
• Log P: 3.337099
• 摩尔折射率: 102.7367 cm^3
• 极化性: 40.21234 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.5
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3