2-methoxy-3-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyrazine

• ChemBase编号: 551789
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(c(nnc1)CC1CCN(c2c(nccn2)OC)CC1)c1ccccc1
• Canonical SMILES: COc1nccnc1N1CCC(CC1)Cc1nncn1c1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-26-19-18(20-9-10-21-19)24-11-7-15(8-12-24)13-17-23-22-14-25(17)16-5-3-2-4-6-16/h2-6,9-10,14-15H,7-8,11-13H2,1H3
• InChIKey: HVPMZAWRVDGSMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0607631
• LogD (pH = 7.4): 2.0612636
• Log P: 2.0612698
• 摩尔折射率: 112.2396 cm^3
• 极化性: 38.241142 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: 5
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.28
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5