2-(1-cyclopentyl-4-{[5-(hydroxymethyl)furan-2-yl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 397176
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: N1(C(CN(Cc2oc(cc2)CO)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc(o1)CO
• InChI: InChI=1S/C17H28N2O3/c20-10-7-15-11-18(12-16-5-6-17(13-21)22-16)8-9-19(15)14-3-1-2-4-14/h5-6,14-15,20-21H,1-4,7-13H2
• InChIKey: FKBNWRYGENMVEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.723258
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3558347
• LogD (pH = 7.4): -0.69602823
• Log P: 0.75898683
• 摩尔折射率: 86.9762 cm^3
• 极化性: 33.962086 Å^3
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.51
• LOG S: -0.52
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 6