4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase编号: 648182
• 分子式: C18H21F3N2O3
• 平均质量: 370.3661496
• 单一同位素质量: 370.1504272
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCC(F)(F)F)cc1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NCC(F)(F)F
• InChI: InChI=1S/C18H21F3N2O3/c19-18(20,21)11-22-16(24)12-3-5-14(6-4-12)26-15-7-9-23(10-8-15)17(25)13-1-2-13/h3-6,13,15H,1-2,7-11H2,(H,22,24)
• InChIKey: TZZUMZALFLZBBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(2,2,2-trifluoroethyl)benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-N-(2,2,2-trifluoroethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.939113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8784835
• LogD (pH = 7.4): 1.8784838
• Log P: 1.8784839
• 摩尔折射率: 89.0679 cm^3
• 极化性: 33.221634 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.02
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6