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

• ChemBase编号: 863736
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1c(noc1C)C1CCN(Cc2cnc(nc2)C2CCCCC2)CC1
• Canonical SMILES: Cc1onc(n1)C1CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C19H27N5O/c1-14-22-19(23-25-14)17-7-9-24(10-8-17)13-15-11-20-18(21-12-15)16-5-3-2-4-6-16/h11-12,16-17H,2-10,13H2,1H3
• InChIKey: WEYJTGWSKGJREW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4093698
• LogD (pH = 7.4): 2.9648237
• Log P: 3.2260501
• 摩尔折射率: 98.569 cm^3
• 极化性: 37.016712 Å^3
• 极化表面积: 67.94 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: 0
• Log P: 1.59
• LOG S: -2.04
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4