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

• ChemBase编号: 850410
• 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)c1cc(c2ccccc2)ccc1
• Canonical SMILES: CNC(=O)CCN1CC(=O)N(CC1Cc1ccccc1)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C27H29N3O2/c1-28-26(31)15-16-29-20-27(32)30(19-25(29)17-21-9-4-2-5-10-21)24-14-8-13-23(18-24)22-11-6-3-7-12-22/h2-14,18,25H,15-17,19-20H2,1H3,(H,28,31)
• InChIKey: NXIUFRSENLYSSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.854866
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2029243
• LogD (pH = 7.4): 3.5197034
• Log P: 3.646852
• 摩尔折射率: 127.1738 cm^3
• 极化性: 50.704525 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