(3S,4R)-1-(1H-indole-6-carbonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol

• ChemBase编号: 578248
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)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)[nH]cc2)C
• InChI: InChI=1S/C19H26N2O2/c1-13(2)10-16-12-21(9-7-19(16,3)23)18(22)15-5-4-14-6-8-20-17(14)11-15/h4-6,8,11,13,16,20,23H,7,9-10,12H2,1-3H3/t16-,19+/m0/s1
• InChIKey: NSFMHKNACBTTHQ-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1H-indole-6-carbonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-1-(1H-indole-6-carbonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• 别名: (3S*,4R*)-1-(1H-indol-6-ylcarbonyl)-3-isobutyl-4-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.546662
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6241164
• LogD (pH = 7.4): 2.6241164
• Log P: 2.6241164
• 摩尔折射率: 92.5458 cm^3
• 极化性: 36.685497 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: 2.36
• LOG S: -3.51
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3