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

• ChemBase编号: 577898
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(noc1C)C1CCN(Cc2cnc(nc2)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CCC(CC1)c1noc(n1)C
• InChI: InChI=1S/C20H23N5O2/c1-14-23-20(24-27-14)17-7-9-25(10-8-17)13-15-11-21-19(22-12-15)16-3-5-18(26-2)6-4-16/h3-6,11-12,17H,7-10,13H2,1-2H3
• InChIKey: YCTCQRYUYOHMAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-5-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(4-methoxyphenyl)-5-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-(4-methoxyphenyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7463107
• LogD (pH = 7.4): 2.4459004
• Log P: 2.8973908
• 摩尔折射率: 114.6167 cm^3
• 极化性: 39.558613 Å^3
• 极化表面积: 77.17 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: 7
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.62
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 5