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

• ChemBase编号: 538161
• 分子式: C18H18F3NO4
• 平均质量: 369.3350296
• 单一同位素质量: 369.11879272
• SMILES: C(c1cc(C2(CCN(C(c3cocc3)C(=O)O)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: OC(=O)C(c1cocc1)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3NO4/c19-18(20,21)14-3-1-2-13(10-14)17(25)5-7-22(8-6-17)15(16(23)24)12-4-9-26-11-12/h1-4,9-11,15,25H,5-8H2,(H,23,24)
• InChIKey: IOAGCXVQJMWNDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4126558
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13628805
• LogD (pH = 7.4): -0.15682179
• Log P: -0.13616668
• 摩尔折射率: 87.1442 cm^3
• 极化性: 32.801563 Å^3
• 极化表面积: 73.91 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: 5
• 质子供体: 2
• Log P: 1.82
• LOG S: -5.52
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5