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

• ChemBase编号: 720919
• 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)NCc1nc(sc1)C)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1)NCc1csc(n1)C
• InChI: InChI=1S/C24H26N4O2S/c1-17-27-21(16-31-17)14-26-23(29)13-22-24(30)25-11-12-28(22)15-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-10,16,22H,11-15H2,1H3,(H,25,30)(H,26,29)
• InChIKey: KRTPNPIKAXKMJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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-[(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-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.759859
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.065448
• LogD (pH = 7.4): 2.1497881
• Log P: 2.216548
• 摩尔折射率: 121.5591 cm^3
• 极化性: 48.34057 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 3.55
• LOG S: -3.41
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7