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

• ChemBase编号: 429726
• 分子式: C19H28N8O
• 平均质量: 384.47862
• 单一同位素质量: 384.23860756
• SMILES: n1nc(cn1CC1CN(c2nc(cnc2C)C)CCC1)CN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)Cc1nnn(c1)CC1CCCN(C1)c1nc(C)cnc1C
• InChI: InChI=1S/C19H28N8O/c1-14-8-21-15(2)19(22-14)26-6-3-4-16(9-26)10-27-12-17(23-24-27)11-25-7-5-20-18(28)13-25/h8,12,16H,3-7,9-11,13H2,1-2H3,(H,20,28)
• InChIKey: QZNFGGAPLLITLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(1-{[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)methyl]piperazin-2-one
• 别名: 4-[(1-{[1-(3,6-dimethylpyrazin-2-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): -0.42171863
• LogD (pH = 7.4): -0.3921628
• Log P: -0.39177266
• 摩尔折射率: 118.0249 cm^3
• 极化性: 40.215557 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