N-(3,4-difluorophenyl)-5-[1-(furan-2-ylmethyl)-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide

• ChemBase编号: 704461
• 分子式: C25H22F2N2O4
• 平均质量: 452.4499864
• 单一同位素质量: 452.15476363
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3occc3)CC1)O)cc2)C(=O)Nc1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1ccco1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C25H22F2N2O4/c26-20-5-4-18(14-21(20)27)28-24(30)23-13-16-12-17(3-6-22(16)33-23)25(31)7-9-29(10-8-25)15-19-2-1-11-32-19/h1-6,11-14,31H,7-10,15H2,(H,28,30)
• InChIKey: AEZOVHNUJLSKFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-5-[1-(furan-2-ylmethyl)-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide
• IUPAC传统名: N-(3,4-difluorophenyl)-5-[1-(furan-2-ylmethyl)-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide
• 别名: N-(3,4-difluorophenyl)-5-[1-(2-furylmethyl)-4-hydroxy-4-piperidinyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.844175
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8038109
• LogD (pH = 7.4): 2.5771155
• Log P: 3.3976038
• 摩尔折射率: 119.903 cm^3
• 极化性: 45.5881 Å^3
• 极化表面积: 78.85 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: 3.73
• LOG S: -5.84
• 极化表面积: 78.85 Å^2
• 可自由旋转的化学键: 5