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

• ChemBase编号: 422934
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: C(C1N(Cc2ccccc2)CCNC1=O)C(=O)N(Cc1nc(cs1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1scc(n1)C)C)Cc1ccccc1
• InChI: InChI=1S/C19H24N4O2S/c1-14-13-26-17(21-14)12-22(2)18(24)10-16-19(25)20-8-9-23(16)11-15-6-4-3-5-7-15/h3-7,13,16H,8-12H2,1-2H3,(H,20,25)
• InChIKey: LTCMFUFZGWZARA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.793166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27697626
• LogD (pH = 7.4): 0.73770225
• Log P: 0.7929988
• 摩尔折射率: 101.3196 cm^3
• 极化性: 39.25607 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: -1.03
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6