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

• ChemBase编号: 506452
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCc1cnn(c1)C)C)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H31N5O2/c1-29(14-12-21-17-28-30(2)18-21)25(32)16-24-26(33)27-13-15-31(24)19-20-8-10-23(11-9-20)22-6-4-3-5-7-22/h3-11,17-18,24H,12-16,19H2,1-2H3,(H,27,33)
• InChIKey: DKTOCKLCIQHPTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC传统名: N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-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-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.061826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0554618
• LogD (pH = 7.4): 2.2119975
• Log P: 2.293416
• 摩尔折射率: 140.9873 cm^3
• 极化性: 51.075256 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8