N-[(5-methylpyrazin-2-yl)methyl]-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase编号: 359651
• 分子式: C25H27N5O2
• 平均质量: 429.51418
• 单一同位素质量: 429.21647513
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncc(nc1)C)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1)NCc1cnc(cn1)C
• InChI: InChI=1S/C25H27N5O2/c1-18-14-28-22(15-27-18)16-29-24(31)13-23-25(32)26-11-12-30(23)17-19-7-9-21(10-8-19)20-5-3-2-4-6-20/h2-10,14-15,23H,11-13,16-17H2,1H3,(H,26,32)(H,29,31)
• InChIKey: JYYQQMQXAZUIPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC传统名: N-[(5-methylpyrazin-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-[(5-methyl-2-pyrazinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.60486
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.027963778
• LogD (pH = 7.4): 1.0626794
• Log P: 1.1307158
• 摩尔折射率: 122.1877 cm^3
• 极化性: 48.791122 Å^3
• 极化表面积: 87.22 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: 2
• Log P: 2.75
• LOG S: -3.21
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7