3-[2-benzyl-5-oxo-4-(2-phenylphenyl)piperazin-1-yl]-N-methylpropanamide

• ChemBase编号: 768593
• 分子式: C27H29N3O2
• 平均质量: 427.53806
• 单一同位素质量: 427.22597718
• SMILES: N1(C(=O)CN(C(C1)Cc1ccccc1)CCC(=O)NC)c1c(c2ccccc2)cccc1
• Canonical SMILES: CNC(=O)CCN1CC(=O)N(CC1Cc1ccccc1)c1ccccc1c1ccccc1
• InChI: InChI=1S/C27H29N3O2/c1-28-26(31)16-17-29-20-27(32)30(19-23(29)18-21-10-4-2-5-11-21)25-15-9-8-14-24(25)22-12-6-3-7-13-22/h2-15,23H,16-20H2,1H3,(H,28,31)
• InChIKey: MZEDMIUNMOVQAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-benzyl-5-oxo-4-(2-phenylphenyl)piperazin-1-yl]-N-methylpropanamide
• IUPAC传统名: 3-[2-benzyl-5-oxo-4-(2-phenylphenyl)piperazin-1-yl]-N-methylpropanamide
• 别名: 3-[2-benzyl-4-(2-biphenylyl)-5-oxo-1-piperazinyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.892665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.102967
• LogD (pH = 7.4): 3.4907804
• Log P: 3.646852
• 摩尔折射率: 127.1738 cm^3
• 极化性: 50.707165 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 4.2
• LOG S: -5.9
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7