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

• ChemBase编号: 683035
• 分子式: C25H28N4O2S
• 平均质量: 448.58042
• 单一同位素质量: 448.19329716
• SMILES: n1c(c(sc1CNC(=O)CC1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C25H28N4O2S/c1-17-18(2)32-24(28-17)15-27-23(30)14-22-25(31)26-12-13-29(22)16-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,22H,12-16H2,1-2H3,(H,26,31)(H,27,30)
• InChIKey: ULUSOOVPQQOOOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC传统名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• 别名: 2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.474498
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7324873
• LogD (pH = 7.4): 2.798805
• Log P: 2.8624089
• 摩尔折射率: 126.6154 cm^3
• 极化性: 50.102848 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: 4.0
• LOG S: -3.88
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7