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

• ChemBase编号: 760247
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1cc2c(n1C)cc(cc2)OC
• InChI: InChI=1S/C17H22N2O4/c1-18-14-8-13(23-2)4-3-11(14)7-15(18)17(22)19-6-5-12(10-20)16(21)9-19/h3-4,7-8,12,16,20-21H,5-6,9-10H2,1-2H3/t12-,16-/m1/s1
• InChIKey: QXCAUMCBOFRBAN-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(hydroxymethyl)-1-(6-methoxy-1-methyl-1H-indole-2-carbonyl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(hydroxymethyl)-1-(6-methoxy-1-methylindole-2-carbonyl)piperidin-3-ol
• 别名: (3S*,4R*)-4-(hydroxymethyl)-1-[(6-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434343
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.10131956
• LogD (pH = 7.4): 0.10131958
• Log P: 0.10131962
• 摩尔折射率: 87.0587 cm^3
• 极化性: 34.21003 Å^3
• 极化表面积: 74.93 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: 4
• 质子供体: 2
• Log P: -1.08
• LOG S: -1.91
• 极化表面积: 74.93 Å^2
• 可自由旋转的化学键: 3