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

• ChemBase编号: 601947
• 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(C(CC(F)(F)F)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(CC(F)(F)F)C)C(=O)NC1CC1
• InChI: InChI=1S/C20H27F3N2O3/c1-13(12-20(21,22)23)25-9-7-15(8-10-25)28-18-11-16(27-2)5-6-17(18)19(26)24-14-3-4-14/h5-6,11,13-15H,3-4,7-10,12H2,1-2H3,(H,24,26)
• InChIKey: OQGKHHODGGHRPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-2-{[1-(4,4,4-trifluorobutan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-2-{[1-(4,4,4-trifluorobutan-2-yl)piperidin-4-yl]oxy}benzamide
• 别名: N-cyclopropyl-4-methoxy-2-{[1-(3,3,3-trifluoro-1-methylpropyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.335772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.047341492
• LogD (pH = 7.4): 1.8160329
• Log P: 2.4822447
• 摩尔折射率: 99.9425 cm^3
• 极化性: 37.80015 Å^3
• 极化表面积: 50.8 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: 2.04
• LOG S: -4.32
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6