2-[methyl(pyridin-4-ylmethyl)amino]-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 388207
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CN(CC(=O)N1CCN(CC1C)c1ccccc1C)Cc1ccncc1
• InChI: InChI=1S/C21H28N4O/c1-17-6-4-5-7-20(17)24-12-13-25(18(2)14-24)21(26)16-23(3)15-19-8-10-22-11-9-19/h4-11,18H,12-16H2,1-3H3
• InChIKey: NYRSNTLEIKIREX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-4-ylmethyl)amino]-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[methyl(pyridin-4-ylmethyl)amino]-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethanone
• 别名: N-methyl-2-[2-methyl-4-(2-methylphenyl)-1-piperazinyl]-2-oxo-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1040791
• LogD (pH = 7.4): 2.3746364
• Log P: 2.4835992
• 摩尔折射率: 106.1526 cm^3
• 极化性: 40.514393 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.57
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5