4-[(2S)-3-hydroxy-2-methylpropyl]-1-(2-phenylphenyl)piperazin-2-one

• ChemBase编号: 656154
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N1(C(=O)CN(CC1)C[C@@H](CO)C)c1c(c2ccccc2)cccc1
• Canonical SMILES: OC[C@H](CN1CCN(C(=O)C1)c1ccccc1c1ccccc1)C
• InChI: InChI=1S/C20H24N2O2/c1-16(15-23)13-21-11-12-22(20(24)14-21)19-10-6-5-9-18(19)17-7-3-2-4-8-17/h2-10,16,23H,11-15H2,1H3/t16-/m0/s1
• InChIKey: MVGLHAOYISYOBB-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 38.66485 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.436746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1820205
• LogD (pH = 7.4): 2.2307367
• Log P: 2.2914023
• 摩尔折射率: 96.2072 cm^3

Provided by Chembridge

• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.52