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

• ChemBase编号: 778845
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(n(cnn1)C)C1CCN(Cc2cnc(nc2)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C20H24N6O/c1-25-14-23-24-20(25)17-7-9-26(10-8-17)13-15-11-21-19(22-12-15)16-3-5-18(27-2)6-4-16/h3-6,11-12,14,17H,7-10,13H2,1-2H3
• InChIKey: UPJAKKYJZPSIBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-5-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(4-methoxyphenyl)-5-{[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-(4-methoxyphenyl)-5-{[4-(4-methyl-4H-1,2,4-triazol-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): -0.97354496
• LogD (pH = 7.4): 0.8050233
• Log P: 1.5281249
• 摩尔折射率: 117.4439 cm^3
• 极化性: 40.3841 Å^3
• 极化表面积: 68.96 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: 1.68
• LOG S: -2.28
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5