4-[(1-{[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]piperazin-2-one

• ChemBase编号: 844293
• 分子式: C18H26N8O
• 平均质量: 370.45204
• 单一同位素质量: 370.22295749
• SMILES: n1nc(cn1CC1CN(c2nc(ncc2)C)CCC1)CN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)Cc1nnn(c1)CC1CCCN(C1)c1ccnc(n1)C
• InChI: InChI=1S/C18H26N8O/c1-14-19-5-4-17(21-14)25-7-2-3-15(9-25)10-26-12-16(22-23-26)11-24-8-6-20-18(27)13-24/h4-5,12,15H,2-3,6-11,13H2,1H3,(H,20,27)
• InChIKey: CVFVFFHVIDAIMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.612289
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.46736723
• LogD (pH = 7.4): 0.37520182
• Log P: 0.40991443
• 摩尔折射率: 114.4444 cm^3
• 极化性: 38.453762 Å^3
• 极化表面积: 92.07 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: 0.45
• LOG S: -2.28
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 5