4-[(1-{[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]piperazin-2-one

• ChemBase编号: 686333
• 分子式: C19H28N8O
• 平均质量: 384.47862
• 单一同位素质量: 384.23860756
• SMILES: c1(N2CCC(Cn3nnc(c3)CN3CC(=O)NCC3)CC2)nc(cc(n1)C)C
• Canonical SMILES: O=C1NCCN(C1)Cc1nnn(c1)CC1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C19H28N8O/c1-14-9-15(2)22-19(21-14)26-6-3-16(4-7-26)10-27-12-17(23-24-27)11-25-8-5-20-18(28)13-25/h9,12,16H,3-8,10-11,13H2,1-2H3,(H,20,28)
• InChIKey: WLYLFYGEXRZGSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(1-{[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl]piperazin-2-one
• 别名: 4-[(1-{[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.612309
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.015842818
• LogD (pH = 7.4): 0.16074722
• Log P: 0.16283359
• 摩尔折射率: 118.7343 cm^3
• 极化性: 40.215584 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: 0.94
• LOG S: -2.81
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 5