N-cyclopropyl-4-methoxy-2-{[1-(4,4,4-trifluorobutyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 436784
• 分子式: C20H27F3N2O3
• 平均质量: 400.4351896
• 单一同位素质量: 400.19737739
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(CC1)CCCC(F)(F)F
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)CCCC(F)(F)F)C(=O)NC1CC1
• InChI: InChI=1S/C20H27F3N2O3/c1-27-16-5-6-17(19(26)24-14-3-4-14)18(13-16)28-15-7-11-25(12-8-15)10-2-9-20(21,22)23/h5-6,13-15H,2-4,7-12H2,1H3,(H,24,26)
• InChIKey: KWIZBBRJEKJWLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-2-{[1-(4,4,4-trifluorobutyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-2-{[1-(4,4,4-trifluorobutyl)piperidin-4-yl]oxy}benzamide
• 别名: N-cyclopropyl-4-methoxy-2-{[1-(4,4,4-trifluorobutyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.3357725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13065282
• LogD (pH = 7.4): 1.9044722
• Log P: 2.7386508
• 摩尔折射率: 100.2787 cm^3
• 极化性: 37.800133 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -4.9
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7