1-[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]-4-phenylbutan-1-one

• ChemBase编号: 537208
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(CN(C(=O)CCCc2ccccc2)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C21H32N2O2/c24-16-13-20-17-22(14-15-23(20)19-10-4-5-11-19)21(25)12-6-9-18-7-2-1-3-8-18/h1-3,7-8,19-20,24H,4-6,9-17H2
• InChIKey: CFNWDDNYUWTZCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]-4-phenylbutan-1-one
• IUPAC传统名: 1-[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]-4-phenylbutan-1-one
• 别名: 2-[1-cyclopentyl-4-(4-phenylbutanoyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921723
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15050493
• LogD (pH = 7.4): 1.924545
• Log P: 2.7719872
• 摩尔折射率: 101.4744 cm^3
• 极化性: 39.853485 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.46
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7