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

• ChemBase编号: 617833
• 分子式: C26H27N3O2
• 平均质量: 413.51148
• 单一同位素质量: 413.21032712
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccccc1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1)NCc1ccccc1
• InChI: InChI=1S/C26H27N3O2/c30-25(28-18-20-7-3-1-4-8-20)17-24-26(31)27-15-16-29(24)19-21-11-13-23(14-12-21)22-9-5-2-6-10-22/h1-14,24H,15-19H2,(H,27,31)(H,28,30)
• InChIKey: HVSGQIGTCWNFPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.245505
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1204283
• LogD (pH = 7.4): 3.272725
• Log P: 3.3532186
• 摩尔折射率: 122.4322 cm^3
• 极化性: 48.865276 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 4.71
• LOG S: -3.44
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7