4-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 319175
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1(nc(cc1C)C)CCC(=O)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)CCn1nc(cc1C)C
• InChI: InChI=1S/C20H25N3O3/c1-14-12-15(2)23(21-14)11-9-19(24)22-10-3-4-18(13-22)16-5-7-17(8-6-16)20(25)26/h5-8,12,18H,3-4,9-11,13H2,1-2H3,(H,25,26)
• InChIKey: OOUOTNMPWCXDJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.1426954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.646133
• LogD (pH = 7.4): -1.0250885
• Log P: 1.7387179
• 摩尔折射率: 111.067 cm^3
• 极化性: 37.799732 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.47
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5