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

• ChemBase编号: 738803
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: N1(C(C(=O)NCC1)CC(=O)N)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: NC(=O)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C19H21N3O2/c20-18(23)12-17-19(24)21-10-11-22(17)13-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17H,10-13H2,(H2,20,23)(H,21,24)
• InChIKey: YOZQJUQFAKKNLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.23534
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.09784666
• LogD (pH = 7.4): 1.3101376
• Log P: 1.4050695
• 摩尔折射率: 92.9229 cm^3
• 极化性: 37.393158 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.51
• LOG S: -1.99
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5