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

• ChemBase编号: 579077
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1[nH]c(c(c1CCC(=O)N1CC(c2ccc(C(=O)O)cc2)CCC1)C)C
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C20H25N3O3/c1-13-14(2)21-22-18(13)9-10-19(24)23-11-3-4-17(12-23)15-5-7-16(8-6-15)20(25)26/h5-8,17H,3-4,9-12H2,1-2H3,(H,21,22)(H,25,26)
• InChIKey: VMFJKGPVGCXSGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.073689
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1485338
• LogD (pH = 7.4): -0.5254432
• Log P: 2.4884164
• 摩尔折射率: 101.0015 cm^3
• 极化性: 37.80146 Å^3
• 极化表面积: 86.29 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: 2
• Log P: 3.21
• LOG S: -4.53
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5