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

• ChemBase编号: 398033
• 分子式: C18H22F2N2O2
• 平均质量: 336.3762864
• 单一同位素质量: 336.16493439
• SMILES: N1(C(CN(Cc2occc2)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1ccco1
• InChI: InChI=1S/C18H22F2N2O2/c19-17-4-3-14(10-18(17)20)11-22-7-6-21(12-15(22)5-8-23)13-16-2-1-9-24-16/h1-4,9-10,15,23H,5-8,11-13H2
• InChIKey: VKGVOWXKNZHEFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-(furan-2-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-(furan-2-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(3,4-difluorobenzyl)-4-(2-furylmethyl)-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): 0.21193203
• LogD (pH = 7.4): 1.872615
• Log P: 2.2615106
• 摩尔折射率: 88.915 cm^3
• 极化性: 33.814224 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: 3.17
• LOG S: -1.13
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6