N-methyl-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(pyrazin-2-ylmethyl)acetamide

• ChemBase编号: 443209
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C(C1N(Cc2ccc(cc2)C)CCNC1=O)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cnccn1)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H25N5O2/c1-15-3-5-16(6-4-15)13-25-10-9-23-20(27)18(25)11-19(26)24(2)14-17-12-21-7-8-22-17/h3-8,12,18H,9-11,13-14H2,1-2H3,(H,23,27)
• InChIKey: IUPVGBOWHRWDSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(pyrazin-2-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(pyrazin-2-ylmethyl)acetamide
• 别名: N-methyl-2-[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]-N-(2-pyrazinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.822064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.98339504
• LogD (pH = 7.4): 0.033563633
• Log P: 0.08921779
• 摩尔折射率: 102.3979 cm^3
• 极化性: 39.68097 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: 1.05
• LOG S: -0.43
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6