2-methyl-4-{1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}pyrimidine

• ChemBase编号: 394971
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1c(cc(o1)CN1CCC(c2nc(ncc2)C)CC1)c1ccccc1
• Canonical SMILES: Cc1nccc(n1)C1CCN(CC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H22N4O/c1-15-21-10-7-19(22-15)17-8-11-24(12-9-17)14-18-13-20(23-25-18)16-5-3-2-4-6-16/h2-7,10,13,17H,8-9,11-12,14H2,1H3
• InChIKey: QOLZUFNBVHVWSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}pyrimidine
• IUPAC传统名: 2-methyl-4-{1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}pyrimidine
• 别名: 2-methyl-4-{1-[(3-phenylisoxazol-5-yl)methyl]piperidin-4-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.630276
• LogD (pH = 7.4): 2.4217098
• Log P: 3.288379
• 摩尔折射率: 98.3608 cm^3
• 极化性: 38.61799 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.51
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4