N-(3,4-difluorophenyl)-5-{1-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-1-benzofuran-2-carboxamide

• ChemBase编号: 679183
• 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(F)cccc3F)CC1)O)cc2)C(=O)Nc1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1c(F)cccc1F)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C27H22F4N2O3/c28-20-2-1-3-21(29)19(20)15-33-10-8-27(35,9-11-33)17-4-7-24-16(12-17)13-25(36-24)26(34)32-18-5-6-22(30)23(31)14-18/h1-7,12-14,35H,8-11,15H2,(H,32,34)
• InChIKey: XPLCLLKFWIDHED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-5-{1-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-1-benzofuran-2-carboxamide
• IUPAC传统名: N-(3,4-difluorophenyl)-5-{1-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-1-benzofuran-2-carboxamide
• 别名: 5-[1-(2,6-difluorobenzyl)-4-hydroxy-4-piperidinyl]-N-(3,4-difluorophenyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.843369
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0405107
• LogD (pH = 7.4): 4.4541106
• Log P: 4.6227612
• 摩尔折射率: 127.9449 cm^3
• 极化性: 48.10238 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: -6.91
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5