1-(4-{[(2R,5S)-5-[(3,4-difluorophenyl)methyl]oxolan-2-yl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 361648
• 分子式: C18H24F2N2O2
• 平均质量: 338.3921664
• 单一同位素质量: 338.18058446
• SMILES: N1(C(=O)C)CCN(C[C@@H]2O[C@H](Cc3cc(c(cc3)F)F)CC2)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)C[C@H]1CC[C@H](O1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H24F2N2O2/c1-13(23)22-8-6-21(7-9-22)12-16-4-3-15(24-16)10-14-2-5-17(19)18(20)11-14/h2,5,11,15-16H,3-4,6-10,12H2,1H3/t15-,16+/m0/s1
• InChIKey: LUNJZNWPTCBYBY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(2R,5S)-5-[(3,4-difluorophenyl)methyl]oxolan-2-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(2R,5S)-5-[(3,4-difluorophenyl)methyl]oxolan-2-yl]methyl}piperazin-1-yl)ethanone
• 别名: 1-acetyl-4-{[(2R*,5S*)-5-(3,4-difluorobenzyl)tetrahydrofuran-2-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4505556
• LogD (pH = 7.4): 1.8697926
• Log P: 2.0410776
• 摩尔折射率: 88.0347 cm^3
• 极化性: 33.699593 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.09
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4