N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 729178
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(C1N(Cc2ccc(cc2)C)CCNC1=O)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCc1cnn(c1)C)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H29N5O2/c1-16-4-6-17(7-5-16)15-26-11-9-22-21(28)19(26)12-20(27)24(2)10-8-18-13-23-25(3)14-18/h4-7,13-14,19H,8-12,15H2,1-3H3,(H,22,28)
• InChIKey: CJOORXVAHPIUSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.107091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.018746842
• LogD (pH = 7.4): 1.0943396
• Log P: 1.159612
• 摩尔折射率: 120.8923 cm^3
• 极化性: 41.884243 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.03
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7