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

• ChemBase编号: 656367
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N(Cc1cn(nc1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cnn(c1)C)C)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H29N5O2/c1-28(16-20-15-27-29(2)17-20)24(31)14-23-25(32)26-12-13-30(23)18-19-8-10-22(11-9-19)21-6-4-3-5-7-21/h3-11,15,17,23H,12-14,16,18H2,1-2H3,(H,26,32)
• InChIKey: CNKWDEIQZWCIIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9707155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8002594
• LogD (pH = 7.4): 1.9292383
• Log P: 2.0047548
• 摩尔折射率: 136.2323 cm^3
• 极化性: 49.228848 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -2.6
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7