1-(2-chlorophenyl)-4-{2-[4-(hydroxymethyl)phenyl]acetyl}piperazin-2-one

• ChemBase编号: 389018
• 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)Cc2ccc(cc2)CO)CC1)c1c(Cl)cccc1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCN(C(=O)C1)c1ccccc1Cl
• InChI: InChI=1S/C19H19ClN2O3/c20-16-3-1-2-4-17(16)22-10-9-21(12-19(22)25)18(24)11-14-5-7-15(13-23)8-6-14/h1-8,23H,9-13H2
• InChIKey: MXNYVBBTUPAKOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-4-{2-[4-(hydroxymethyl)phenyl]acetyl}piperazin-2-one
• IUPAC传统名: 1-(2-chlorophenyl)-4-{2-[4-(hydroxymethyl)phenyl]acetyl}piperazin-2-one
• 别名: 1-(2-chlorophenyl)-4-{[4-(hydroxymethyl)phenyl]acetyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.8185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6929249
• LogD (pH = 7.4): 1.6929249
• Log P: 1.6929249
• 摩尔折射率: 96.1107 cm^3
• 极化性: 36.998055 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: 1.74
• LOG S: -3.3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4