N-methyl-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 338156
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: C(C1C(=O)NCCN1CCc1ccccc1)C(=O)N(Cc1nccs1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nccs1)C)CCc1ccccc1
• InChI: InChI=1S/C19H24N4O2S/c1-22(14-17-20-9-12-26-17)18(24)13-16-19(25)21-8-11-23(16)10-7-15-5-3-2-4-6-15/h2-6,9,12,16H,7-8,10-11,13-14H2,1H3,(H,21,25)
• InChIKey: HVILTUJXHFPZEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.864569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37320107
• LogD (pH = 7.4): 0.85194254
• Log P: 0.9502898
• 摩尔折射率: 101.4831 cm^3
• 极化性: 39.265778 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -1.63
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7