3-ethyl-1-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidine-3-carboxylic acid

• ChemBase编号: 328201
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CC)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: CCC1(CCCN(C1)C(=O)c1c[nH]nc1c1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C19H23N3O3/c1-3-19(18(24)25)8-5-9-22(12-19)17(23)15-11-20-21-16(15)14-7-4-6-13(2)10-14/h4,6-7,10-11H,3,5,8-9,12H2,1-2H3,(H,20,21)(H,24,25)
• InChIKey: PDGVSKMAFTVVCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-{[3-(3-methylphenyl)-1H-pyrazol-4-yl]carbonyl}piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1729207
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0064292
• LogD (pH = 7.4): 0.2991579
• Log P: 3.3515203
• 摩尔折射率: 95.7525 cm^3
• 极化性: 37.200928 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: 2.13
• LOG S: -3.51
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4