1-[2-(2-methyl-1H-indol-3-yl)acetyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 513537
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)Cc1c(C)[nH]c2c1cccc2)C(=O)O
• InChI: InChI=1S/C20H24N2O3/c1-3-9-20(19(24)25)10-6-11-22(13-20)18(23)12-16-14(2)21-17-8-5-4-7-15(16)17/h3-5,7-8,21H,1,6,9-13H2,2H3,(H,24,25)
• InChIKey: QHRYATQARMEZGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methyl-1H-indol-3-yl)acetyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[2-(2-methyl-1H-indol-3-yl)acetyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[(2-methyl-1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.52751
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9046539
• LogD (pH = 7.4): 0.13330407
• Log P: 2.9199088
• 摩尔折射率: 97.1924 cm^3
• 极化性: 38.29556 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.36
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5