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

• ChemBase编号: 650891
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)N)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1)NCC(=O)N
• InChI: InChI=1S/C21H24N4O3/c22-19(26)13-24-20(27)12-18-21(28)23-10-11-25(18)14-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,18H,10-14H2,(H2,22,26)(H,23,28)(H,24,27)
• InChIKey: MWAWDROIQQDCOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.065769
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9458552
• LogD (pH = 7.4): 0.2169382
• Log P: 0.29978624
• 摩尔折射率: 105.7264 cm^3
• 极化性: 42.26376 Å^3
• 极化表面积: 104.53 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: 4
• 质子供体: 3
• Log P: 0.25
• LOG S: -3.5
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 7