3-({1-[2-(1H-pyrazol-1-yl)butanoyl]piperidin-4-yl}methyl)benzoic acid

• ChemBase编号: 758155
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(C(n1nccc1)CC)N1CCC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)Cc1cccc(c1)C(=O)O)n1cccn1
• InChI: InChI=1S/C20H25N3O3/c1-2-18(23-10-4-9-21-23)19(24)22-11-7-15(8-12-22)13-16-5-3-6-17(14-16)20(25)26/h3-6,9-10,14-15,18H,2,7-8,11-13H2,1H3,(H,25,26)
• InChIKey: BASQVIJODBNCHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[2-(1H-pyrazol-1-yl)butanoyl]piperidin-4-yl}methyl)benzoic acid
• IUPAC传统名: 3-({1-[2-(pyrazol-1-yl)butanoyl]piperidin-4-yl}methyl)benzoic acid
• 别名: 3-({1-[2-(1H-pyrazol-1-yl)butanoyl]-4-piperidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5411365
• LogD (pH = 7.4): -0.13373855
• Log P: 2.984126
• 摩尔折射率: 110.3223 cm^3
• 极化性: 37.881973 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.67
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6