4-[(2R)-2-hydroxy-3-methylbutanoyl]-1-(2-phenylphenyl)piperazin-2-one

• ChemBase编号: 752843
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)CN(C(=O)[C@@H](C(C)C)O)CC1)c1c(c2ccccc2)cccc1
• Canonical SMILES: CC([C@H](C(=O)N1CCN(C(=O)C1)c1ccccc1c1ccccc1)O)C
• InChI: InChI=1S/C21H24N2O3/c1-15(2)20(25)21(26)22-12-13-23(19(24)14-22)18-11-7-6-10-17(18)16-8-4-3-5-9-16/h3-11,15,20,25H,12-14H2,1-2H3/t20-/m1/s1
• InChIKey: ODXYIVZGPDSPMY-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R)-2-hydroxy-3-methylbutanoyl]-1-(2-phenylphenyl)piperazin-2-one
• IUPAC传统名: 4-[(2R)-2-hydroxy-3-methylbutanoyl]-1-(2-phenylphenyl)piperazin-2-one
• 别名: 1-(2-biphenylyl)-4-[(2R)-2-hydroxy-3-methylbutanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.9421
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.308127
• LogD (pH = 7.4): 2.3081257
• Log P: 2.308127
• 摩尔折射率: 100.096 cm^3
• 极化性: 40.15007 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.17
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4