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

• ChemBase编号: 516118
• 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(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)CCn1nc(cc1C)C
• InChI: InChI=1S/C20H25N3O3/c1-14-11-15(2)23(21-14)10-8-19(24)22-9-4-7-18(13-22)16-5-3-6-17(12-16)20(25)26/h3,5-6,11-12,18H,4,7-10,13H2,1-2H3,(H,25,26)
• InChIKey: UPGSUKMUOVLCDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1207004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6209623
• LogD (pH = 7.4): -1.0409626
• Log P: 1.7263957
• 摩尔折射率: 111.067 cm^3
• 极化性: 37.79977 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