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

• ChemBase编号: 821161
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(C(CN(Cc2cc(C(=O)C)ccc2)CC1)CCO)Cc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C22H28N2O2/c1-18(26)21-9-5-8-20(14-21)15-23-11-12-24(22(17-23)10-13-25)16-19-6-3-2-4-7-19/h2-9,14,22,25H,10-13,15-17H2,1H3
• InChIKey: CWHZYQOZDJWKMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.684581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3331677
• LogD (pH = 7.4): 2.025868
• Log P: 2.4735076
• 摩尔折射率: 106.4941 cm^3
• 极化性: 41.353245 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: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -1.11
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7