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

• ChemBase编号: 766410
• 分子式: C24H26N4O2S
• 平均质量: 434.55384
• 单一同位素质量: 434.17764709
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ncsc1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1)NCCc1cscn1
• InChI: InChI=1S/C24H26N4O2S/c29-23(25-11-10-21-16-31-17-27-21)14-22-24(30)26-12-13-28(22)15-18-6-8-20(9-7-18)19-4-2-1-3-5-19/h1-9,16-17,22H,10-15H2,(H,25,29)(H,26,30)
• InChIKey: VVKQYDDNGXHHAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.787221
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1140975
• LogD (pH = 7.4): 2.2529476
• Log P: 2.330496
• 摩尔折射率: 121.8178 cm^3
• 极化性: 48.424183 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.23
• LOG S: -3.31
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8