2-[1-(cyclohexylmethyl)-4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 751219
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: N1(C(=O)c2oc(cc2)COC)CC(N(CC2CCCCC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)C(=O)c1ccc(o1)COC
• InChI: InChI=1S/C20H32N2O4/c1-25-15-18-7-8-19(26-18)20(24)22-11-10-21(17(14-22)9-12-23)13-16-5-3-2-4-6-16/h7-8,16-17,23H,2-6,9-15H2,1H3
• InChIKey: WFFQUEKQWPXTOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(cyclohexylmethyl)-4-[5-(methoxymethyl)-2-furoyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.87291425
• LogD (pH = 7.4): 0.8806683
• Log P: 1.5182904
• 摩尔折射率: 101.3883 cm^3
• 极化性: 39.05172 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.69
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 7