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

• ChemBase编号: 794690
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ncccc1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)NCCc1ccccn1
• InChI: InChI=1S/C24H26N4O2/c29-23(26-12-10-21-7-3-4-11-25-21)16-22-24(30)27-13-14-28(22)17-18-8-9-19-5-1-2-6-20(19)15-18/h1-9,11,15,22H,10,12-14,16-17H2,(H,26,29)(H,27,30)
• InChIKey: NONWKXQQJXXDOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.048322
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.51153415
• LogD (pH = 7.4): 1.7137502
• Log P: 1.7962823
• 摩尔折射率: 115.7665 cm^3
• 极化性: 46.33133 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 2.67
• LOG S: -2.87
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7