3-{1-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 467837
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H27N3O3/c1-4-19-14(2)22-24(15(19)3)13-20(25)23-10-6-9-18(12-23)16-7-5-8-17(11-16)21(26)27/h5,7-8,11,18H,4,6,9-10,12-13H2,1-3H3,(H,26,27)
• InChIKey: VLYVMBOFKRJZRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl}benzoic acid
• 别名: 3-{1-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.098876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3428154
• LogD (pH = 7.4): -0.31997868
• Log P: 2.4710042
• 摩尔折射率: 116.0098 cm^3
• 极化性: 39.560184 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: 3.97
• LOG S: -5.28
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5