4-[(2S)-2,3-dihydroxypropyl]-1-(2-phenylphenyl)piperazin-2-one

• ChemBase编号: 617568
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(=O)CN(CC1)C[C@H](O)CO)c1c(c2ccccc2)cccc1
• Canonical SMILES: OC[C@H](CN1CCN(C(=O)C1)c1ccccc1c1ccccc1)O
• InChI: InChI=1S/C19H22N2O3/c22-14-16(23)12-20-10-11-21(19(24)13-20)18-9-5-4-8-17(18)15-6-2-1-3-7-15/h1-9,16,22-23H,10-14H2/t16-/m0/s1
• InChIKey: PTUVOUKDQTWWBZ-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.996705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6092103
• LogD (pH = 7.4): 1.1096174
• Log P: 1.1217842
• 摩尔折射率: 92.8879 cm^3
• 极化性: 37.408123 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.97
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5