3-benzyl-1-(5-methyl-1H-indazole-3-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 481401
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CC(C(=O)O)(Cc2ccccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)N1CCCC(C1)(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C22H23N3O3/c1-15-8-9-18-17(12-15)19(24-23-18)20(26)25-11-5-10-22(14-25,21(27)28)13-16-6-3-2-4-7-16/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H,23,24)(H,27,28)
• InChIKey: QJAMRHBASFGQAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-(5-methyl-1H-indazole-3-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-benzyl-1-(5-methyl-1H-indazole-3-carbonyl)piperidine-3-carboxylic acid
• 别名: 3-benzyl-1-[(5-methyl-1H-indazol-3-yl)carbonyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1492963
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4901776
• LogD (pH = 7.4): 0.78922975
• Log P: 3.856977
• 摩尔折射率: 107.039 cm^3
• 极化性: 41.512688 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: 2.51
• LOG S: -4.09
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4