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

• ChemBase编号: 847642
• 分子式: C19H24F2N2O2
• 平均质量: 350.4028664
• 单一同位素质量: 350.18058446
• SMILES: N1(C(CN(Cc2oc(cc2)C)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1ccc(o1)C
• InChI: InChI=1S/C19H24F2N2O2/c1-14-2-4-17(25-14)13-22-7-8-23(16(12-22)6-9-24)11-15-3-5-18(20)19(21)10-15/h2-5,10,16,24H,6-9,11-13H2,1H3
• InChIKey: VFFZNUPSLMLGME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.30010393
• LogD (pH = 7.4): 1.999303
• Log P: 2.461072
• 摩尔折射率: 94.0647 cm^3
• 极化性: 35.57273 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: 3.67
• LOG S: -1.86
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6