4-(hydroxymethyl)-1-(5-methoxy-3-methyl-1H-indole-2-carbonyl)piperidin-4-ol

• ChemBase编号: 369741
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1[nH]c2c(c1C)cc(cc2)OC
• InChI: InChI=1S/C17H22N2O4/c1-11-13-9-12(23-2)3-4-14(13)18-15(11)16(21)19-7-5-17(22,10-20)6-8-19/h3-4,9,18,20,22H,5-8,10H2,1-2H3
• InChIKey: BFOLVGKJWBNYRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-(5-methoxy-3-methyl-1H-indole-2-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-(5-methoxy-3-methyl-1H-indole-2-carbonyl)piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.498821
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.19747767
• LogD (pH = 7.4): 0.19747745
• Log P: 0.19747777
• 摩尔折射率: 87.3044 cm^3
• 极化性: 34.21393 Å^3
• 极化表面积: 85.79 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: 3
• Log P: -0.69
• LOG S: -2.24
• 极化表面积: 85.79 Å^2
• 可自由旋转的化学键: 3