(3S,4R)-4-methyl-1-(1-methyl-1H-indole-3-carbonyl)piperidine-3,4-diol

• ChemBase编号: 587751
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)O)cn(c2c1cccc2)C
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C16H20N2O3/c1-16(21)7-8-18(10-14(16)19)15(20)12-9-17(2)13-6-4-3-5-11(12)13/h3-6,9,14,19,21H,7-8,10H2,1-2H3/t14-,16+/m0/s1
• InChIKey: FYHXPJMUYAAENZ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-(1-methyl-1H-indole-3-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3S,4R)-4-methyl-1-(1-methylindole-3-carbonyl)piperidine-3,4-diol
• 别名: (3S*,4R*)-4-methyl-1-[(1-methyl-1H-indol-3-yl)carbonyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466089
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5020178
• LogD (pH = 7.4): 0.5020175
• Log P: 0.50201786
• 摩尔折射率: 80.3726 cm^3
• 极化性: 31.6874 Å^3
• 极化表面积: 65.7 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: 3
• 质子供体: 2
• Log P: 0.14
• LOG S: -2.73
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 1