1-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 393349
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C19H24N2O3/c1-11-4-5-12(2)18-17(11)15(13(3)20-18)10-16(22)21-8-6-14(7-9-21)19(23)24/h4-5,14,20H,6-10H2,1-3H3,(H,23,24)
• InChIKey: SUILAQHTQXWWSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]piperidine-4-carboxylic acid
• 别名: 1-[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-4-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3068295
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4315258
• LogD (pH = 7.4): -0.30833086
• Log P: 2.6496804
• 摩尔折射率: 93.6817 cm^3
• 极化性: 36.536736 Å^3
• 极化表面积: 73.4 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: 3
• 质子供体: 2
• Log P: 2.73
• LOG S: -3.93
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3