4-[(2-methylpyridin-3-yl)oxy]-1-(pyrimidin-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 421407
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: C1(C(=O)O)(Oc2c(nccc2)C)CCN(c2ncccn2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncccn1)Oc1cccnc1C
• InChI: InChI=1S/C16H18N4O3/c1-12-13(4-2-7-17-12)23-16(14(21)22)5-10-20(11-6-16)15-18-8-3-9-19-15/h2-4,7-9H,5-6,10-11H2,1H3,(H,21,22)
• InChIKey: BXXHJLGDCTVOLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylpyridin-3-yl)oxy]-1-(pyrimidin-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(2-methylpyridin-3-yl)oxy]-1-(pyrimidin-2-yl)piperidine-4-carboxylic acid
• 别名: 4-[(2-methylpyridin-3-yl)oxy]-1-pyrimidin-2-ylpiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.685016
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.736417
• LogD (pH = 7.4): -2.0347161
• Log P: -0.6029106
• 摩尔折射率: 83.6401 cm^3
• 极化性: 31.698368 Å^3
• 极化表面积: 88.44 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: 6
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.92
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 4