1-(2-chlorophenyl)-4-[(2S)-2-hydroxy-3-phenylpropanoyl]piperazin-2-one

• ChemBase编号: 619415
• 分子式: C19H19ClN2O3
• 平均质量: 358.81876
• 单一同位素质量: 358.10842016
• SMILES: N1(C(=O)CN(C(=O)[C@H](Cc2ccccc2)O)CC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1Cl)[C@H](Cc1ccccc1)O
• InChI: InChI=1S/C19H19ClN2O3/c20-15-8-4-5-9-16(15)22-11-10-21(13-18(22)24)19(25)17(23)12-14-6-2-1-3-7-14/h1-9,17,23H,10-13H2/t17-/m0/s1
• InChIKey: LNVVJGBBUWBGTA-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.074738
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0337775
• LogD (pH = 7.4): 2.0337765
• Log P: 2.0337775
• 摩尔折射率: 95.388 cm^3
• 极化性: 37.005386 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: 2.73
• LOG S: -4.15
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4