4-phenoxy-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxylic acid

• ChemBase编号: 601068
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: CC(c1cc([nH]n1)C(=O)N1CCC(CC1)(Oc1ccccc1)C(=O)O)C
• InChI: InChI=1S/C19H23N3O4/c1-13(2)15-12-16(21-20-15)17(23)22-10-8-19(9-11-22,18(24)25)26-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H,20,21)(H,24,25)
• InChIKey: FMJPIOSOIRVOSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenoxy-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-isopropyl-2H-pyrazole-3-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3185668
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.039166022
• LogD (pH = 7.4): -1.2008866
• Log P: 2.0131469
• 摩尔折射率: 96.3962 cm^3
• 极化性: 36.569122 Å^3
• 极化表面积: 95.52 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: 5
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.94
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 5