2-(5-{1-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

• ChemBase编号: 520413
• 分子式: C17H17F3N4O4
• 平均质量: 398.3364896
• 单一同位素质量: 398.1201897
• SMILES: c1(C(=O)N2CCC(c3[nH]nc(c3)CC(=O)O)CC2)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)c1ccc(nc1O)C(F)(F)F
• InChI: InChI=1S/C17H17F3N4O4/c18-17(19,20)13-2-1-11(15(27)21-13)16(28)24-5-3-9(4-6-24)12-7-10(22-23-12)8-14(25)26/h1-2,7,9H,3-6,8H2,(H,21,27)(H,22,23)(H,25,26)
• InChIKey: LWAQCSDSSIKJPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• IUPAC传统名: (5-{1-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• 别名: [5-(1-{[2-hydroxy-6-(trifluoromethyl)pyridin-3-yl]carbonyl}piperidin-4-yl)-1H-pyrazol-3-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.0596185
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.2429907
• LogD (pH = 7.4): -0.42946908
• Log P: 2.699176
• 摩尔折射率: 92.0321 cm^3
• 极化性: 33.387115 Å^3
• 极化表面积: 119.41 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: 0.83
• LOG S: -2.81
• 极化表面积: 119.41 Å^2
• 可自由旋转的化学键: 4