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

• ChemBase编号: 399737
• 分子式: C18H30N2O2
• 平均质量: 306.443
• 单一同位素质量: 306.23072821
• SMILES: N1(C(CN(Cc2oc(cc2)C)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1ccc(o1)C
• InChI: InChI=1S/C18H30N2O2/c1-15-7-8-18(22-15)14-19-10-11-20(17(13-19)9-12-21)16-5-3-2-4-6-16/h7-8,16-17,21H,2-6,9-14H2,1H3
• InChIKey: LFLNIBWCWWUDCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclohexyl-4-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclohexyl-4-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclohexyl-4-[(5-methyl-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): -0.99666125
• LogD (pH = 7.4): 0.54999715
• Log P: 2.2504654
• 摩尔折射率: 90.0335 cm^3
• 极化性: 35.10993 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -1.44
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5