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

• ChemBase编号: 863826
• 分子式: C17H18ClN3O4
• 平均质量: 363.79552
• 单一同位素质量: 363.09858375
• SMILES: c1(C(=O)N2CCC(c3[nH]nc(c3)CC(=O)O)CC2)c(ccc(c1)Cl)O
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)c1cc(Cl)ccc1O
• InChI: InChI=1S/C17H18ClN3O4/c18-11-1-2-15(22)13(7-11)17(25)21-5-3-10(4-6-21)14-8-12(19-20-14)9-16(23)24/h1-2,7-8,10,22H,3-6,9H2,(H,19,20)(H,23,24)
• InChIKey: NNAABKSVFBACCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.059509
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2035234
• LogD (pH = 7.4): -0.65635455
• Log P: 2.662737
• 摩尔折射率: 93.0786 cm^3
• 极化性: 34.826817 Å^3
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.51
• LOG S: -2.56
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 4