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

• ChemBase编号: 480752
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(noc1C)C1CN(Cc2cnc(nc2)c2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CCCC(C1)c1noc(n1)C
• InChI: InChI=1S/C20H23N5O2/c1-14-23-20(24-27-14)17-4-3-9-25(13-17)12-15-10-21-19(22-11-15)16-5-7-18(26-2)8-6-16/h5-8,10-11,17H,3-4,9,12-13H2,1-2H3
• InChIKey: QVBHDKAPABASBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-5-{[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(4-methoxyphenyl)-5-{[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-(4-methoxyphenyl)-5-{[3-(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): 0.91727
• LogD (pH = 7.4): 2.60847
• Log P: 3.0433307
• 摩尔折射率: 114.4627 cm^3
• 极化性: 39.55847 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: 2.16
• LOG S: -2.7
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 5