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

• ChemBase编号: 818308
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: N1(C(=O)C)CCN(C[C@@H]2O[C@H](Cc3cc(c(cc3)F)C)CC2)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)C[C@H]1CC[C@H](O1)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C19H27FN2O2/c1-14-11-16(3-6-19(14)20)12-17-4-5-18(24-17)13-21-7-9-22(10-8-21)15(2)23/h3,6,11,17-18H,4-5,7-10,12-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: VRZFOQBHFAUALF-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(2R,5S)-5-[(4-fluoro-3-methylphenyl)methyl]oxolan-2-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(2R,5S)-5-[(4-fluoro-3-methylphenyl)methyl]oxolan-2-yl]methyl}piperazin-1-yl)ethanone
• 别名: 1-acetyl-4-{[(2R*,5S*)-5-(4-fluoro-3-methylbenzyl)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): 0.8050894
• LogD (pH = 7.4): 2.2349627
• Log P: 2.411797
• 摩尔折射率: 92.8595 cm^3
• 极化性: 35.74678 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: 2.17
• LOG S: -3.49
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4