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

• ChemBase编号: 601270
• 分子式: C19H24F2N2O2
• 平均质量: 350.4028664
• 单一同位素质量: 350.18058446
• SMILES: N1(C(CN(Cc2c(cc(cc2)F)F)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C19H24F2N2O2/c1-14-2-5-18(25-14)13-23-8-7-22(12-17(23)6-9-24)11-15-3-4-16(20)10-19(15)21/h2-5,10,17,24H,6-9,11-13H2,1H3
• InChIKey: BBVKNNQYECPDMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34503165
• LogD (pH = 7.4): 2.029647
• Log P: 2.461072
• 摩尔折射率: 94.0647 cm^3
• 极化性: 35.574715 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: 3.74
• LOG S: -2.06
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6