2-{1-[(5-methylfuran-2-yl)methyl]-4-(3-phenylprop-2-yn-1-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 668479
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(CN(CC1)CC#Cc1ccccc1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CC#Cc2ccccc2)CCN1Cc1ccc(o1)C
• InChI: InChI=1S/C21H26N2O2/c1-18-9-10-21(25-18)17-23-14-13-22(16-20(23)11-15-24)12-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-10,20,24H,11-17H2,1H3
• InChIKey: AQXOOBWCBMAATG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-(3-phenylprop-2-yn-1-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-(3-phenylprop-2-yn-1-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-[(5-methyl-2-furyl)methyl]-4-(3-phenyl-2-propyn-1-yl)-2-piperazinyl]ethanol

理论计算性质

Provided by Chembridge

• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -2.52

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.9217415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43139276
• LogD (pH = 7.4): 2.1472545
• Log P: 2.649512
• 摩尔折射率: 99.2638 cm^3
• 极化性: 38.810406 Å^3
• 极化表面积: 39.85 Å^2