1-[(2-aminopyridin-3-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 699140
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C1(C(=O)O)(CN(Cc2c(nccc2)N)CCC1)CC=C(C)C
• Canonical SMILES: CC(=CCC1(CCCN(C1)Cc1cccnc1N)C(=O)O)C
• InChI: InChI=1S/C17H25N3O2/c1-13(2)6-8-17(16(21)22)7-4-10-20(12-17)11-14-5-3-9-19-15(14)18/h3,5-6,9H,4,7-8,10-12H2,1-2H3,(H2,18,19)(H,21,22)
• InChIKey: WNFVCMVBHNKQAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-aminopyridin-3-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(2-aminopyridin-3-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 1-[(2-aminopyridin-3-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5421064
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.32174703
• LogD (pH = 7.4): -0.2722932
• Log P: -0.26911545
• 摩尔折射率: 89.3882 cm^3
• 极化性: 33.7308 Å^3
• 极化表面积: 79.45 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: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -5.69
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 5