{5-methyl-3-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1,2-oxazol-4-yl}methanol

• ChemBase编号: 443023
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(c(c(on1)C)CO)C(=O)N1CCC(c2nc(ncc2)C)CC1
• Canonical SMILES: OCc1c(C)onc1C(=O)N1CCC(CC1)c1ccnc(n1)C
• InChI: InChI=1S/C16H20N4O3/c1-10-13(9-21)15(19-23-10)16(22)20-7-4-12(5-8-20)14-3-6-17-11(2)18-14/h3,6,12,21H,4-5,7-9H2,1-2H3
• InChIKey: MRUXKCKHUXYANR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-methyl-3-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1,2-oxazol-4-yl}methanol
• IUPAC传统名: {5-methyl-3-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1,2-oxazol-4-yl}methanol
• 别名: (5-methyl-3-{[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]carbonyl}isoxazol-4-yl)methanol

理论计算性质

Provided by Chembridge

• Log P: -2.15
• LOG S: -0.98
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 85.6418 cm^3
• 极化性: 31.497152 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.636734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46805125
• LogD (pH = 7.4): 0.4683519
• Log P: 0.46835598