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

• ChemBase编号: 607156
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: C(C1N(Cc2c(C)cccc2)CCNC1=O)C(=O)N(Cc1nc(cs1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1scc(n1)C)C)Cc1ccccc1C
• InChI: InChI=1S/C20H26N4O2S/c1-14-6-4-5-7-16(14)11-24-9-8-21-20(26)17(24)10-19(25)23(3)12-18-22-15(2)13-27-18/h4-7,13,17H,8-12H2,1-3H3,(H,21,26)
• InChIKey: HXKLDRYZOLJTAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8657055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.018032435
• LogD (pH = 7.4): 1.215342
• Log P: 1.3064202
• 摩尔折射率: 106.3608 cm^3
• 极化性: 41.017784 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -1.05
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6