N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase编号: 400254
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: C(C1C(=O)NCCN1CCc1ccccc1)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1csc(n1)C)C)CCc1ccccc1
• InChI: InChI=1S/C20H26N4O2S/c1-15-22-17(14-27-15)13-23(2)19(25)12-18-20(26)21-9-11-24(18)10-8-16-6-4-3-5-7-16/h3-7,14,18H,8-13H2,1-2H3,(H,21,26)
• InChIKey: BKDAWDNIIIXQKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.87701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27912837
• LogD (pH = 7.4): 0.97517514
• Log P: 1.08166
• 摩尔折射率: 106.0746 cm^3
• 极化性: 41.020298 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: 2.22
• LOG S: -2.35
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7