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

• ChemBase编号: 594874
• 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)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C19H24N2O3/c1-11-6-7-12(2)18-17(11)15(13(3)20-18)9-16(22)21-8-4-5-14(10-21)19(23)24/h6-7,14,20H,4-5,8-10H2,1-3H3,(H,23,24)
• InChIKey: HDOWRVQLOVSLKE-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-3-carboxylic acid
• IUPAC传统名: 1-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid
• 别名: 1-[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4046855
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6783257
• LogD (pH = 7.4): -0.078798674
• Log P: 2.8055878
• 摩尔折射率: 93.5277 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: 2.78
• LOG S: -3.97
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3