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

• ChemBase编号: 685941
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: C(C1N(Cc2ccc(cc2)C)CCNC1=O)C(=O)N(Cc1nccs1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nccs1)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H24N4O2S/c1-14-3-5-15(6-4-14)12-23-9-7-21-19(25)16(23)11-18(24)22(2)13-17-20-8-10-26-17/h3-6,8,10,16H,7,9,11-13H2,1-2H3,(H,21,25)
• InChIKey: YAEOCCMEEQDZET-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-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: N-methyl-2-[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.843196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1331048
• LogD (pH = 7.4): 1.1233319
• Log P: 1.17505
• 摩尔折射率: 101.7693 cm^3
• 极化性: 39.262764 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: 1.85
• LOG S: -0.99
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6