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

• ChemBase编号: 860614
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNCc2c3c(ccc2)cccc3)cccn1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNCc1cccc2c1cccc2
• InChI: InChI=1S/C23H26N4O/c1-18(28)26-12-14-27(15-13-26)23-21(9-5-11-25-23)17-24-16-20-8-4-7-19-6-2-3-10-22(19)20/h2-11,24H,12-17H2,1H3
• InChIKey: CWFXGHDXYVUQPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-{[(naphthalen-1-ylmethyl)amino]methyl}pyridin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(3-{[(naphthalen-1-ylmethyl)amino]methyl}pyridin-2-yl)piperazin-1-yl]ethanone
• 别名: 1-[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]-N-(1-naphthylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15628345
• LogD (pH = 7.4): 1.484023
• Log P: 2.8043873
• 摩尔折射率: 113.2753 cm^3
• 极化性: 44.45062 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 0.88
• LOG S: -3.24
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5