3-(furan-2-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 705503
• 分子式: C20H20F3NO3
• 平均质量: 379.3729096
• 单一同位素质量: 379.13952817
• SMILES: N1(C(=O)CCc2occc2)CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F)CCc1ccco1
• InChI: InChI=1S/C20H20F3NO3/c21-20(22,23)16-7-5-14(6-8-16)19(26)15-3-1-11-24(13-15)18(25)10-9-17-4-2-12-27-17/h2,4-8,12,15H,1,3,9-11,13H2
• InChIKey: COYXPKYBTMXGNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(furan-2-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• 别名: {1-[3-(2-furyl)propanoyl]-3-piperidinyl}[4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.354885
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.461417
• LogD (pH = 7.4): 3.4614172
• Log P: 3.4614172
• 摩尔折射率: 94.1458 cm^3
• 极化性: 35.00198 Å^3
• 极化表面积: 50.52 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: 0
• Log P: 3.61
• LOG S: -4.61
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5