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

• ChemBase编号: 579564
• 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)NCCc1nccnc1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1)NCCc1cnccn1
• InChI: InChI=1S/C25H27N5O2/c31-24(28-11-10-22-17-26-12-13-27-22)16-23-25(32)29-14-15-30(23)18-19-6-8-21(9-7-19)20-4-2-1-3-5-20/h1-9,12-13,17,23H,10-11,14-16,18H2,(H,28,31)(H,29,32)
• InChIKey: GBSACKZWMCSURF-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-(pyrazin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}-N-[2-(pyrazin-2-yl)ethyl]acetamide
• 别名: 2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N-[2-(2-pyrazinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.834921
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.020244462
• LogD (pH = 7.4): 1.1588157
• Log P: 1.2363584
• 摩尔折射率: 122.2956 cm^3
• 极化性: 48.870144 Å^3
• 极化表面积: 87.22 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: 2
• Log P: 2.43
• LOG S: -2.86
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 8