2-{1-cyclohexyl-4-[(5-ethylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 750582
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: N1(C(CN(Cc2oc(cc2)CC)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1ccc(o1)CC
• InChI: InChI=1S/C19H32N2O2/c1-2-18-8-9-19(23-18)15-20-11-12-21(17(14-20)10-13-22)16-6-4-3-5-7-16/h8-9,16-17,22H,2-7,10-15H2,1H3
• InChIKey: LNWMUMGIPBXCMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.47213277
• LogD (pH = 7.4): 1.0766909
• Log P: 2.7729878
• 摩尔折射率: 94.5575 cm^3
• 极化性: 36.952183 Å^3
• 极化表面积: 39.85 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: 4
• 质子供体: 1
• Log P: 4.14
• LOG S: -1.83
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5