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

• ChemBase编号: 750061
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c(noc1C1CCN(Cc2nc(ncc2)C(C)C)CC1)c1ccccc1
• Canonical SMILES: CC(c1nccc(n1)CN1CCC(CC1)c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H25N5O/c1-15(2)19-22-11-8-18(23-19)14-26-12-9-17(10-13-26)21-24-20(25-27-21)16-6-4-3-5-7-16/h3-8,11,15,17H,9-10,12-14H2,1-2H3
• InChIKey: GPZWKNXXAWBBJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0400474
• LogD (pH = 7.4): 4.3229556
• Log P: 4.438217
• 摩尔折射率: 116.8327 cm^3
• 极化性: 40.73262 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.34
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5