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

• ChemBase编号: 389900
• 分子式: C19H20F3NO3
• 平均质量: 367.3622096
• 单一同位素质量: 367.13952817
• SMILES: C(c1cc(C2(CCN(C(=O)CCc3occc3)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)CCc1ccco1
• InChI: InChI=1S/C19H20F3NO3/c20-19(21,22)15-4-1-3-14(13-15)18(25)8-10-23(11-9-18)17(24)7-6-16-5-2-12-26-16/h1-5,12-13,25H,6-11H2
• InChIKey: GNRKOXHXHHXKQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.929987
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4444613
• LogD (pH = 7.4): 2.4444613
• Log P: 2.4444613
• 摩尔折射率: 90.3273 cm^3
• 极化性: 33.732773 Å^3
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.4
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 5