N-[(5-methylpyrazin-2-yl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 566848
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncc(nc1)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc2c1cccc2)NCc1cnc(cn1)C
• InChI: InChI=1S/C23H25N5O2/c1-16-12-26-19(13-25-16)14-27-22(29)11-21-23(30)24-9-10-28(21)15-18-7-4-6-17-5-2-3-8-20(17)18/h2-8,12-13,21H,9-11,14-15H2,1H3,(H,24,30)(H,27,29)
• InChIKey: QERJKRCZECBQEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[(5-methyl-2-pyrazinyl)methyl]-2-[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.693329
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0750009
• LogD (pH = 7.4): 0.3155747
• Log P: 0.47296727
• 摩尔折射率: 113.5017 cm^3
• 极化性: 45.342495 Å^3
• 极化表面积: 87.22 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: 2
• Log P: 2.04
• LOG S: -2.1
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6