1-(3-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 524302
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(CN(Cc2cc(C(=O)C)ccc2)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C20H30N2O2/c1-16(24)18-6-4-5-17(13-18)14-21-10-11-22(19-7-2-3-8-19)20(15-21)9-12-23/h4-6,13,19-20,23H,2-3,7-12,14-15H2,1H3
• InChIKey: UWPRIKQULIUDOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenyl)ethanone
• 别名: 1-(3-{[4-cyclopentyl-3-(2-hydroxyethyl)-1-piperazinyl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.684582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.762997
• LogD (pH = 7.4): 0.9901622
• Log P: 2.1037364
• 摩尔折射率: 98.2947 cm^3
• 极化性: 38.380936 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: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -0.96
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6