3-(4-chlorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-phenylpropan-1-one

• ChemBase编号: 475676
• 分子式: C21H25ClN2O2
• 平均质量: 372.8884
• 单一同位素质量: 372.16045573
• SMILES: C(=O)(N1CCN(CC1)CCO)CC(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: OCCN1CCN(CC1)C(=O)CC(c1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C21H25ClN2O2/c22-19-8-6-18(7-9-19)20(17-4-2-1-3-5-17)16-21(26)24-12-10-23(11-13-24)14-15-25/h1-9,20,25H,10-16H2
• InChIKey: RQXWKLPMUZLMRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-phenylpropan-1-one
• IUPAC传统名: 3-(4-chlorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-phenylpropan-1-one
• 别名: 2-{4-[3-(4-chlorophenyl)-3-phenylpropanoyl]-1-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.593097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4818528
• LogD (pH = 7.4): 2.7629144
• Log P: 2.8778577
• 摩尔折射率: 105.373 cm^3
• 极化性: 40.978542 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -3.49
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6