2-{1-[(5-methylfuran-2-yl)methyl]-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 360572
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(CN(Cc2c(OCC=C)cccc2)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1ccccc1OCC=C
• InChI: InChI=1S/C22H30N2O3/c1-3-14-26-22-7-5-4-6-19(22)15-23-11-12-24(20(16-23)10-13-25)17-21-9-8-18(2)27-21/h3-9,20,25H,1,10-17H2,2H3
• InChIKey: OUQKUJIJUUKKGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-2-yl}ethanol
• 别名: 2-{4-[2-(allyloxy)benzyl]-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42828774
• LogD (pH = 7.4): 2.1690385
• Log P: 2.7492466
• 摩尔折射率: 109.2578 cm^3
• 极化性: 42.18502 Å^3
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.14
• LOG S: -2.08
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 9