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

• ChemBase编号: 536787
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: C(C1N(Cc2cc3c(cc2)cccc3)CCNC1=O)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cnccn1)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H25N5O2/c1-27(16-20-14-24-8-9-25-20)22(29)13-21-23(30)26-10-11-28(21)15-17-6-7-18-4-2-3-5-19(18)12-17/h2-9,12,14,21H,10-11,13,15-16H2,1H3,(H,26,30)
• InChIKey: AUSXRNJECXOOFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.862469
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6454673
• LogD (pH = 7.4): 0.48866716
• Log P: 0.56527317
• 摩尔折射率: 113.8069 cm^3
• 极化性: 45.41892 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -1.03
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6