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

• ChemBase编号: 557429
• 分子式: C27H29N3O2
• 平均质量: 427.53806
• 单一同位素质量: 427.22597718
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ccccc1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1)NCCc1ccccc1
• InChI: InChI=1S/C27H29N3O2/c31-26(28-16-15-21-7-3-1-4-8-21)19-25-27(32)29-17-18-30(25)20-22-11-13-24(14-12-22)23-9-5-2-6-10-23/h1-14,25H,15-20H2,(H,28,31)(H,29,32)
• InChIKey: FQTXBIUJJIZMFU-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-phenylethyl)acetamide
• IUPAC传统名: 2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}-N-(2-phenylethyl)acetamide
• 别名: 2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.237547
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4257705
• LogD (pH = 7.4): 3.5643508
• Log P: 3.6418798
• 摩尔折射率: 127.1872 cm^3
• 极化性: 50.713768 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 4.88
• LOG S: -3.91
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8