1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid

• ChemBase编号: 521968
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(CC(=O)N2CC(C(=O)O)(CCC2)CC)c([nH]nc1C)C
• Canonical SMILES: CCC1(CCCN(C1)C(=O)Cc1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C15H23N3O3/c1-4-15(14(20)21)6-5-7-18(9-15)13(19)8-12-10(2)16-17-11(12)3/h4-9H2,1-3H3,(H,16,17)(H,20,21)
• InChIKey: ZHHMTUXIMDFLLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid
• 别名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-ethyl-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.345931
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.15138203
• LogD (pH = 7.4): -1.8757857
• Log P: 0.81655794
• 摩尔折射率: 79.7397 cm^3
• 极化性: 30.112953 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: 1.57
• LOG S: -2.68
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4