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

• ChemBase编号: 544105
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: c1(c(nn(c1C)CCC(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1)C)C(=O)C
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)CCn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C22H27N3O4/c1-14-21(16(3)26)15(2)25(23-14)11-9-20(27)24-10-5-8-19(13-24)17-6-4-7-18(12-17)22(28)29/h4,6-7,12,19H,5,8-11,13H2,1-3H3,(H,28,29)
• InChIKey: MYSGWWXFYWUXQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.058711
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18099251
• LogD (pH = 7.4): -1.4832963
• Log P: 1.4501202
• 摩尔折射率: 121.4698 cm^3
• 极化性: 41.558353 Å^3
• 极化表面积: 92.5 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: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.67
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 6