2-{1-[(3,4-difluorophenyl)methyl]-4-{[5-(methoxymethyl)furan-2-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 590145
• 分子式: C20H26F2N2O3
• 平均质量: 380.4288464
• 单一同位素质量: 380.19114914
• SMILES: N1(C(CN(Cc2oc(cc2)COC)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1ccc(o1)COC
• InChI: InChI=1S/C20H26F2N2O3/c1-26-14-18-4-3-17(27-18)13-23-7-8-24(16(12-23)6-9-25)11-15-2-5-19(21)20(22)10-15/h2-5,10,16,25H,6-9,11-14H2,1H3
• InChIKey: HUEDPAHFEGIGDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-{[5-(methoxymethyl)furan-2-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-{[5-(methoxymethyl)furan-2-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(3,4-difluorobenzyl)-4-{[5-(methoxymethyl)-2-furyl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1448346
• LogD (pH = 7.4): 1.7471107
• Log P: 2.0572884
• 摩尔折射率: 100.3596 cm^3
• 极化性: 38.200962 Å^3
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -1.5
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 7