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

• ChemBase编号: 465031
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CCN(c2cc3c(cc2)cccc3)CC1
• Canonical SMILES: CN(CC(=O)N1CCN(CC1)c1ccc2c(c1)cccc2)Cc1ccncc1
• InChI: InChI=1S/C23H26N4O/c1-25(17-19-8-10-24-11-9-19)18-23(28)27-14-12-26(13-15-27)22-7-6-20-4-2-3-5-21(20)16-22/h2-11,16H,12-15,17-18H2,1H3
• InChIKey: GEZSZDWGLOQPLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-4-ylmethyl)amino]-1-[4-(naphthalen-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[methyl(pyridin-4-ylmethyl)amino]-1-[4-(naphthalen-2-yl)piperazin-1-yl]ethanone
• 别名: N-methyl-2-[4-(2-naphthyl)-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): 1.1677961
• LogD (pH = 7.4): 2.4340806
• Log P: 2.5430796
• 摩尔折射率: 113.1428 cm^3
• 极化性: 44.449657 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: 2.74
• LOG S: -2.97
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5