N-[2-(pyridin-3-yloxy)phenyl]-1-(4,4,4-trifluorobutyl)pyrrolidine-2-carboxamide

• ChemBase编号: 845231
• 分子式: C20H22F3N3O2
• 平均质量: 393.4027896
• 单一同位素质量: 393.16641162
• SMILES: C(=O)(Nc1c(Oc2cnccc2)cccc1)C1N(CCCC(F)(F)F)CCC1
• Canonical SMILES: O=C(C1CCCN1CCCC(F)(F)F)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C20H22F3N3O2/c21-20(22,23)10-5-13-26-12-4-8-17(26)19(27)25-16-7-1-2-9-18(16)28-15-6-3-11-24-14-15/h1-3,6-7,9,11,14,17H,4-5,8,10,12-13H2,(H,25,27)
• InChIKey: JXJNNFVQWIELFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-3-yloxy)phenyl]-1-(4,4,4-trifluorobutyl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[2-(pyridin-3-yloxy)phenyl]-1-(4,4,4-trifluorobutyl)pyrrolidine-2-carboxamide
• 别名: N-[2-(3-pyridinyloxy)phenyl]-1-(4,4,4-trifluorobutyl)prolinamide

理论计算性质

JChem

• Acid pKa: 11.7985735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9962151
• LogD (pH = 7.4): 3.3807197
• Log P: 3.5168839
• 摩尔折射率: 100.3771 cm^3
• 极化性: 37.54091 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.33
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7