4-[(2-methylpyridin-3-yl)oxy]-1-[2-(1H-1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 455457
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: C1(C(=O)O)(Oc2c(nccc2)C)CCN(C(=O)Cn2ncnc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1cccnc1C)C(=O)O)Cn1ncnc1
• InChI: InChI=1S/C16H19N5O4/c1-12-13(3-2-6-18-12)25-16(15(23)24)4-7-20(8-5-16)14(22)9-21-11-17-10-19-21/h2-3,6,10-11H,4-5,7-9H2,1H3,(H,23,24)
• InChIKey: QKSQXGOECZXIJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylpyridin-3-yl)oxy]-1-[2-(1H-1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(2-methylpyridin-3-yl)oxy]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxylic acid
• 别名: 4-[(2-methylpyridin-3-yl)oxy]-1-(1H-1,2,4-triazol-1-ylacetyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1917415
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.7431548
• LogD (pH = 7.4): -4.0426097
• Log P: -2.5146668
• 摩尔折射率: 98.3789 cm^3
• 极化性: 33.248455 Å^3
• 极化表面积: 110.44 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: 7
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.9
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 5