2-(1-methyl-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 397417
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(Cc2c(OCC=C)cccc2)CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1ccccc1OCC=C
• InChI: InChI=1S/C17H26N2O2/c1-3-12-21-17-7-5-4-6-15(17)13-19-10-9-18(2)16(14-19)8-11-20/h3-7,16,20H,1,8-14H2,2H3
• InChIKey: YVCMOICBFVXSAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-methyl-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-2-yl)ethanol
• 别名: 2-{4-[2-(allyloxy)benzyl]-1-methyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.92744124
• LogD (pH = 7.4): 0.8460641
• Log P: 1.7649655
• 摩尔折射率: 87.1046 cm^3
• 极化性: 33.971943 Å^3
• 极化表面积: 35.94 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: 2.78
• LOG S: -0.65
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7