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

• ChemBase编号: 439040
• 分子式: C25H27N5O2
• 平均质量: 429.51418
• 单一同位素质量: 429.21647513
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cnccn1)C)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H27N5O2/c1-29(18-22-16-26-11-12-27-22)24(31)15-23-25(32)28-13-14-30(23)17-19-7-9-21(10-8-19)20-5-3-2-4-6-20/h2-12,16,23H,13-15,17-18H2,1H3,(H,28,32)
• InChIKey: QGZXYXXZMAOFSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.795015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.05480031
• LogD (pH = 7.4): 1.1534787
• Log P: 1.2230217
• 摩尔折射率: 122.4929 cm^3
• 极化性: 48.868683 Å^3
• 极化表面积: 78.43 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: 2.44
• LOG S: -1.65
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7