1-(1H-indazole-3-carbonyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 343673
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)c1n[nH]c2c1cccc2)C(=O)O
• InChI: InChI=1S/C17H19N3O3/c1-2-8-17(16(22)23)9-5-10-20(11-17)15(21)14-12-6-3-4-7-13(12)18-19-14/h2-4,6-7H,1,5,8-11H2,(H,18,19)(H,22,23)
• InChIKey: IPHAGPMPUPUMNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-indazole-3-carbonyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(1H-indazole-3-carbonyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-(1H-indazol-3-ylcarbonyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1941423
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0260867
• LogD (pH = 7.4): -0.6877788
• Log P: 2.3503323
• 摩尔折射率: 86.5479 cm^3
• 极化性: 33.600613 Å^3
• 极化表面积: 86.29 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: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.46
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4