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

• ChemBase编号: 847678
• 分子式: C25H28N4O2S
• 平均质量: 448.58042
• 单一同位素质量: 448.19329716
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1csc(n1)C)C)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H28N4O2S/c1-18-27-22(17-32-18)16-28(2)24(30)14-23-25(31)26-12-13-29(23)15-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,17,23H,12-16H2,1-2H3,(H,26,31)
• InChIKey: HZPGNZICCMYREP-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-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC传统名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• 别名: 2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.825349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2660141
• LogD (pH = 7.4): 2.3698273
• Log P: 2.4402242
• 摩尔折射率: 126.4558 cm^3
• 极化性: 50.183834 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: 3.74
• LOG S: -2.67
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7