1-(5-methoxy-1-methyl-1H-indole-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 635834
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C17H20N2O4/c1-18-14-4-3-13(23-2)9-12(14)10-15(18)16(20)19-7-5-11(6-8-19)17(21)22/h3-4,9-11H,5-8H2,1-2H3,(H,21,22)
• InChIKey: VHTNPGQOHYRRPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methoxy-1-methyl-1H-indole-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-methoxy-1-methylindole-2-carbonyl)piperidine-4-carboxylic acid
• 别名: 1-[(5-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-4-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2520175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15953074
• LogD (pH = 7.4): -1.568282
• Log P: 1.4291168
• 摩尔折射率: 85.6356 cm^3
• 极化性: 33.486805 Å^3
• 极化表面积: 71.77 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: 1
• Log P: 0.29
• LOG S: -3.06
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 3