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

• ChemBase编号: 626232
• 分子式: C27H22F4N2O3
• 平均质量: 498.4687928
• 单一同位素质量: 498.15665545
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3c(cc(cc3)F)F)CC1)O)cc2)C(=O)Nc1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C27H22F4N2O3/c28-19-3-1-16(22(30)13-19)15-33-9-7-27(35,8-10-33)18-2-6-24-17(11-18)12-25(36-24)26(34)32-20-4-5-21(29)23(31)14-20/h1-6,11-14,35H,7-10,15H2,(H,32,34)
• InChIKey: GSHOMFYLHZVDOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.843406
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.871811
• LogD (pH = 7.4): 4.389839
• Log P: 4.6227612
• 摩尔折射率: 127.9449 cm^3
• 极化性: 48.102524 Å^3
• 极化表面积: 65.71 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: 4
• 质子供体: 2
• Log P: 4.84
• LOG S: -7.0
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5