N-(3,4-difluorophenyl)-5-{4-hydroxy-1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide

• ChemBase编号: 845005
• 分子式: C26H24F2N2O4
• 平均质量: 466.4765664
• 单一同位素质量: 466.1704137
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3oc(cc3)C)CC1)O)cc2)C(=O)Nc1cc(c(cc1)F)F
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C26H24F2N2O4/c1-16-2-5-20(33-16)15-30-10-8-26(32,9-11-30)18-3-7-23-17(12-18)13-24(34-23)25(31)29-19-4-6-21(27)22(28)14-19/h2-7,12-14,32H,8-11,15H2,1H3,(H,29,31)
• InChIKey: DWOFELNNDHUISR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-5-{4-hydroxy-1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide
• IUPAC传统名: N-(3,4-difluorophenyl)-5-{4-hydroxy-1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide
• 别名: N-(3,4-difluorophenyl)-5-{4-hydroxy-1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.844464
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8974632
• LogD (pH = 7.4): 2.6700392
• Log P: 3.597165
• 摩尔折射率: 125.0527 cm^3
• 极化性: 47.348343 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: 4.23
• LOG S: -6.62
• 极化表面积: 78.85 Å^2
• 可自由旋转的化学键: 5