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

• ChemBase编号: 788784
• 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)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F)CCc1ccco1
• InChI: InChI=1S/C20H20F3NO3/c21-20(22,23)16-6-1-4-14(12-16)19(26)15-5-2-10-24(13-15)18(25)9-8-17-7-3-11-27-17/h1,3-4,6-7,11-12,15H,2,5,8-10,13H2
• InChIKey: RJMUEUPDEIYENK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.258911
• 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: 35.002125 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: -4.64
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5