2-cyclobutyl-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: 678217
• 分子式: C20H34N6O
• 平均质量: 374.52356
• 单一同位素质量: 374.27940974
• SMILES: n1(c(nnc1C1CCN(C(=O)CC2CCC2)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C(=O)CC1CCC1
• InChI: InChI=1S/C20H34N6O/c1-23-10-12-25(13-11-23)15-18-21-22-20(24(18)2)17-6-8-26(9-7-17)19(27)14-16-4-3-5-16/h16-17H,3-15H2,1-2H3
• InChIKey: DOICSIKHNAOFHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-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: 2-cyclobutyl-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-(cyclobutylacetyl)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): -2.0617816
• LogD (pH = 7.4): -0.32770556
• Log P: 0.22923426
• 摩尔折射率: 109.059 cm^3
• 极化性: 41.406025 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: 0.76
• LOG S: -2.58
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5