1-(1-methyl-1H-indole-2-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 543291
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CC(C(=O)O)(CC=C(C)C)CCC1
• Canonical SMILES: CC(=CCC1(CCCN(C1)C(=O)c1cc2c(n1C)cccc2)C(=O)O)C
• InChI: InChI=1S/C21H26N2O3/c1-15(2)9-11-21(20(25)26)10-6-12-23(14-21)19(24)18-13-16-7-4-5-8-17(16)22(18)3/h4-5,7-9,13H,6,10-12,14H2,1-3H3,(H,25,26)
• InChIKey: XNUPHBKKAIYFBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-indole-2-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methylbut-2-en-1-yl)-1-(1-methylindole-2-carbonyl)piperidine-3-carboxylic acid
• 别名: 3-(3-methylbut-2-en-1-yl)-1-[(1-methyl-1H-indol-2-yl)carbonyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4847937
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.459943
• LogD (pH = 7.4): 0.69261783
• Log P: 3.5138555
• 摩尔折射率: 102.721 cm^3
• 极化性: 39.9285 Å^3
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.15
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4