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

• ChemBase编号: 613323
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: N1(C(=O)[C@H](Cc2ccccc2)O)CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)[C@H](Cc1ccccc1)O
• InChI: InChI=1S/C20H21FN2O3/c21-17-8-4-7-16(11-17)13-22-9-10-23(14-19(22)25)20(26)18(24)12-15-5-2-1-3-6-15/h1-8,11,18,24H,9-10,12-14H2/t18-/m0/s1
• InChIKey: JRSYQBKCLYMWRY-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.077536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6389493
• LogD (pH = 7.4): 1.6389484
• Log P: 1.6389493
• 摩尔折射率: 95.6346 cm^3
• 极化性: 36.63952 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.54
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5