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

• ChemBase编号: 822393
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: C1(C(=O)O)(Oc2c(nccc2)C)CCN(C(=O)CCn2ncnc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1cccnc1C)C(=O)O)CCn1cncn1
• InChI: InChI=1S/C17H21N5O4/c1-13-14(3-2-7-19-13)26-17(16(24)25)5-9-21(10-6-17)15(23)4-8-22-12-18-11-20-22/h2-3,7,11-12H,4-6,8-10H2,1H3,(H,24,25)
• InChIKey: OIAQLPBLXBQAQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3478105
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4763494
• LogD (pH = 7.4): -3.7876835
• Log P: -2.3335474
• 摩尔折射率: 103.0783 cm^3
• 极化性: 35.074238 Å^3
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.14
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 6