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

• ChemBase编号: 550852
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H25N3O3/c1-13-18(14(2)22-21-13)8-9-19(24)23-10-4-7-17(12-23)15-5-3-6-16(11-15)20(25)26/h3,5-6,11,17H,4,7-10,12H2,1-2H3,(H,21,22)(H,25,26)
• InChIKey: ZFJDGQKOOAJOJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1301813
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8644542
• LogD (pH = 7.4): -0.79717654
• Log P: 1.9600891
• 摩尔折射率: 100.9756 cm^3
• 极化性: 37.798553 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