1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 411022
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: CCc1cc(n(n1)C)C(=O)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-3-14-13-16(21(2)20-14)17(23)22-11-9-19(10-12-22,18(24)25)26-15-7-5-4-6-8-15/h4-8,13H,3,9-12H2,1-2H3,(H,24,25)
• InChIKey: XNFIXMGZFAXWBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-ethyl-2-methylpyrazole-3-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3798628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3168472
• LogD (pH = 7.4): -1.6034056
• Log P: 1.6182368
• 摩尔折射率: 107.0377 cm^3
• 极化性: 36.491497 Å^3
• 极化表面积: 84.66 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: 1
• Log P: 0.83
• LOG S: -2.52
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5