1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 498636
• 分子式: C16H28N6O
• 平均质量: 320.43312
• 单一同位素质量: 320.23245955
• SMILES: n1(c(nnc1C1CCN(C(=O)C)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C16H28N6O/c1-13(23)22-6-4-14(5-7-22)16-18-17-15(20(16)3)12-21-10-8-19(2)9-11-21/h14H,4-12H2,1-3H3
• InChIKey: ZXTXWTXMUXZMKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)ethanone
• 别名: 1-{[5-(1-acetylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4747477
• LogD (pH = 7.4): -1.740672
• Log P: -1.1837322
• 摩尔折射率: 92.4837 cm^3
• 极化性: 34.774483 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.7
• LOG S: -2.25
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 3