2-[methyl(pyridin-3-ylmethyl)amino]-1-[4-(naphthalen-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 417665
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)CCN(c2cc3c(cc2)cccc3)CC1
• Canonical SMILES: CN(CC(=O)N1CCN(CC1)c1ccc2c(c1)cccc2)Cc1cccnc1
• InChI: InChI=1S/C23H26N4O/c1-25(17-19-5-4-10-24-16-19)18-23(28)27-13-11-26(12-14-27)22-9-8-20-6-2-3-7-21(20)15-22/h2-10,15-16H,11-14,17-18H2,1H3
• InChIKey: IEHXDVBGNAGAGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-3-ylmethyl)amino]-1-[4-(naphthalen-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[methyl(pyridin-3-ylmethyl)amino]-1-[4-(naphthalen-2-yl)piperazin-1-yl]ethanone
• 别名: N-methyl-2-[4-(2-naphthyl)-1-piperazinyl]-2-oxo-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2817926
• LogD (pH = 7.4): 2.4580352
• Log P: 2.5430796
• 摩尔折射率: 113.1428 cm^3
• 极化性: 44.44992 Å^3
• 极化表面积: 39.68 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 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