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

• ChemBase编号: 358093
• 分子式: C20H36N6O
• 平均质量: 376.53944
• 单一同位素质量: 376.2950598
• SMILES: n1(c(nnc1C1CCN(C(=O)CC(C)(C)C)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C(=O)CC(C)(C)C
• InChI: InChI=1S/C20H36N6O/c1-20(2,3)14-18(27)26-8-6-16(7-9-26)19-22-21-17(24(19)5)15-25-12-10-23(4)11-13-25/h16H,6-15H2,1-5H3
• InChIKey: IZOFYRXRNBSSSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)butan-1-one
• IUPAC传统名: 3,3-dimethyl-1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)butan-1-one
• 别名: 1-({5-[1-(3,3-dimethylbutanoyl)piperidin-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): -1.7425773
• LogD (pH = 7.4): -0.008501219
• Log P: 0.5484386
• 摩尔折射率: 110.7353 cm^3
• 极化性: 42.13241 Å^3
• 极化表面积: 57.5 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: 1.06
• LOG S: -2.85
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5