2-{5-[1-(2-hydroxy-5-methoxybenzoyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

• ChemBase编号: 471904
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(C(=O)N2CCC(c3[nH]nc(c3)CC(=O)O)CC2)c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCC(CC1)c1[nH]nc(c1)CC(=O)O)O
• InChI: InChI=1S/C18H21N3O5/c1-26-13-2-3-16(22)14(10-13)18(25)21-6-4-11(5-7-21)15-8-12(19-20-15)9-17(23)24/h2-3,8,10-11,22H,4-7,9H2,1H3,(H,19,20)(H,23,24)
• InChIKey: NLQWVFSBXFCXSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(2-hydroxy-5-methoxybenzoyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• IUPAC传统名: {5-[1-(2-hydroxy-5-methoxybenzoyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• 别名: {5-[1-(2-hydroxy-5-methoxybenzoyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.059608
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.44452882
• LogD (pH = 7.4): -1.2511973
• Log P: 1.9010209
• 摩尔折射率: 94.737 cm^3
• 极化性: 35.44991 Å^3
• 极化表面积: 115.75 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: 6
• 质子供体: 3
• Log P: 0.85
• LOG S: -1.97
• 极化表面积: 115.75 Å^2
• 可自由旋转的化学键: 5