1-[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]-2-(2-hydroxyphenoxy)ethan-1-one

• ChemBase编号: 532573
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(C(=O)COc2c(O)cccc2)CC(N(Cc2ccccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)C(=O)COc1ccccc1O
• InChI: InChI=1S/C21H26N2O4/c24-13-10-18-15-23(12-11-22(18)14-17-6-2-1-3-7-17)21(26)16-27-20-9-5-4-8-19(20)25/h1-9,18,24-25H,10-16H2
• InChIKey: WAOHSJSJHHIQQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.926455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.015416815
• LogD (pH = 7.4): 1.4390774
• Log P: 1.6316196
• 摩尔折射率: 103.6929 cm^3
• 极化性: 40.40292 Å^3
• 极化表面积: 73.24 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: 5
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.79
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7