2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide

• ChemBase编号: 711271
• 分子式: C23H26N6O2S
• 平均质量: 450.55654
• 单一同位素质量: 450.1837951
• SMILES: n1c([nH]nc1)SCCNC(=O)CC1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C23H26N6O2S/c30-21(24-11-13-32-23-26-16-27-28-23)14-20-22(31)25-10-12-29(20)15-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9,16,20H,10-15H2,(H,24,30)(H,25,31)(H,26,27,28)
• InChIKey: WCXRADWSWPWNIW-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-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]acetamide
• 别名: 2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 7.4838414
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8803845
• LogD (pH = 7.4): 1.7371871
• Log P: 1.7889932
• 摩尔折射率: 127.2055 cm^3
• 极化性: 49.645496 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.67
• LOG S: -3.11
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 9