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

• ChemBase编号: 548157
• 分子式: C26H24F2N2O3S
• 平均质量: 482.5421664
• 单一同位素质量: 482.14757008
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3c(F)cccc3F)CC1)O)cc2)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1c(F)cccc1F)NCc1cccs1
• InChI: InChI=1S/C26H24F2N2O3S/c27-21-4-1-5-22(28)20(21)16-30-10-8-26(32,9-11-30)18-6-7-23-17(13-18)14-24(33-23)25(31)29-15-19-3-2-12-34-19/h1-7,12-14,32H,8-11,15-16H2,(H,29,31)
• InChIKey: PJURXIHIPWYNLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.77221
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3743303
• LogD (pH = 7.4): 3.7884517
• Log P: 3.9571433
• 摩尔折射率: 127.4562 cm^3
• 极化性: 49.025333 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.11
• LOG S: -6.8
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6