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

• ChemBase编号: 472882
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nnc[nH]1)C1CN(Cc2cnc(nc2)c2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C19H22N6O/c1-26-17-6-4-15(5-7-17)18-20-9-14(10-21-18)11-25-8-2-3-16(12-25)19-22-13-23-24-19/h4-7,9-10,13,16H,2-3,8,11-12H2,1H3,(H,22,23,24)
• InChIKey: SIYQWHHZBSXSON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.815223
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3024399
• LogD (pH = 7.4): 0.46895805
• Log P: 1.4384776
• 摩尔折射率: 112.3932 cm^3
• 极化性: 38.622726 Å^3
• 极化表面积: 79.82 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: 1
• Log P: 1.66
• LOG S: -2.17
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 5