3-(1-methyl-1H-imidazol-2-yl)-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidine

• ChemBase编号: 750583
• 分子式: C18H19F4N3O2
• 平均质量: 385.3559728
• 单一同位素质量: 385.14133974
• SMILES: C(=O)(N1CC(c2n(ccn2)C)CCC1)c1c(OC(C(F)F)(F)F)cccc1
• Canonical SMILES: FC(C(Oc1ccccc1C(=O)N1CCCC(C1)c1nccn1C)(F)F)F
• InChI: InChI=1S/C18H19F4N3O2/c1-24-10-8-23-15(24)12-5-4-9-25(11-12)16(26)13-6-2-3-7-14(13)27-18(21,22)17(19)20/h2-3,6-8,10,12,17H,4-5,9,11H2,1H3
• InChIKey: ODVKLSFGSJTIKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazol-2-yl)-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidine
• IUPAC传统名: 3-(1-methylimidazol-2-yl)-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidine
• 别名: 3-(1-methyl-1H-imidazol-2-yl)-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidine

理论计算性质

JChem

• Acid pKa: 18.811527
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.39954
• LogD (pH = 7.4): 3.0511374
• Log P: 3.0819218
• 摩尔折射率: 90.4529 cm^3
• 极化性: 33.330647 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.85
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5