2-[4-(3-cyclopentylpropyl)-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 394891
• 分子式: C20H34N2O2
• 平均质量: 334.49616
• 单一同位素质量: 334.26202834
• SMILES: N1(C(CN(CC1)CCCC1CCCC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCCC2CCCC2)CCN1Cc1ccc(o1)C
• InChI: InChI=1S/C20H34N2O2/c1-17-8-9-20(24-17)16-22-13-12-21(15-19(22)10-14-23)11-4-7-18-5-2-3-6-18/h8-9,18-19,23H,2-7,10-16H2,1H3
• InChIKey: AHEOHSPJOYHPTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0040694484
• LogD (pH = 7.4): 1.73351
• Log P: 2.9320931
• 摩尔折射率: 99.4423 cm^3
• 极化性: 38.796047 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.76
• LOG S: -2.43
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 8