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

• ChemBase编号: 343080
• 分子式: C20H34N2O3
• 平均质量: 350.49556
• 单一同位素质量: 350.25694296
• SMILES: N1(C(CN(Cc2oc(cc2)COC)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1ccc(o1)COC
• InChI: InChI=1S/C20H34N2O3/c1-24-16-20-8-7-19(25-20)15-21-10-11-22(18(14-21)9-12-23)13-17-5-3-2-4-6-17/h7-8,17-18,23H,2-6,9-16H2,1H3
• InChIKey: WDCVFPORFRCSKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0692149
• LogD (pH = 7.4): 0.49490026
• Log P: 2.1616948
• 摩尔折射率: 101.0592 cm^3
• 极化性: 39.55574 Å^3
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.6
• LOG S: -1.22
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 7