4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]benzamide

• ChemBase编号: 508793
• 分子式: C22H23F3N2O4
• 平均质量: 436.4242296
• 单一同位素质量: 436.16099189
• SMILES: C(NC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)(C(F)(F)F)c1occc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NC(C(F)(F)F)c1ccco1)C1CC1
• InChI: InChI=1S/C22H23F3N2O4/c23-22(24,25)19(18-2-1-13-30-18)26-20(28)14-5-7-16(8-6-14)31-17-9-11-27(12-10-17)21(29)15-3-4-15/h1-2,5-8,13,15,17,19H,3-4,9-12H2,(H,26,28)
• InChIKey: QTRBDLRDOBTIGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[2,2,2-trifluoro-1-(2-furyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.023168
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.722855
• LogD (pH = 7.4): 2.7139275
• Log P: 2.7229707
• 摩尔折射率: 105.7416 cm^3
• 极化性: 39.673904 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -5.68
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6