N-methyl-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 528070
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: C(C1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2)CCc1ccccn1
• InChI: InChI=1S/C25H28N4O2/c1-28(15-12-21-10-4-5-13-26-21)24(30)17-23-25(31)27-14-16-29(23)18-20-9-6-8-19-7-2-3-11-22(19)20/h2-11,13,23H,12,14-18H2,1H3,(H,27,31)
• InChIKey: ZFLQPFHRJQHWCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(pyridin-2-yl)ethyl]acetamide
• 别名: N-methyl-2-[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]-N-[2-(2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.14475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33143684
• LogD (pH = 7.4): 1.8289841
• Log P: 2.0199583
• 摩尔折射率: 120.6632 cm^3
• 极化性: 48.17735 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -1.9
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7