5-{1-[(2-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 538509
• 分子式: C28H27FN2O4
• 平均质量: 474.5233832
• 单一同位素质量: 474.19548557
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3c(F)cccc3)CC1)O)cc2)C(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C28H27FN2O4/c1-34-25-9-5-4-8-23(25)30-27(32)26-17-20-16-21(10-11-24(20)35-26)28(33)12-14-31(15-13-28)18-19-6-2-3-7-22(19)29/h2-11,16-17,33H,12-15,18H2,1H3,(H,30,32)
• InChIKey: DQSUAODAPJGDPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{1-[(2-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
• 别名: 5-[1-(2-fluorobenzyl)-4-hydroxy-4-piperidinyl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.455678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6913981
• LogD (pH = 7.4): 3.436834
• Log P: 4.036984
• 摩尔折射率: 133.7589 cm^3
• 极化性: 51.54275 Å^3
• 极化表面积: 74.94 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: 5
• 质子供体: 2
• Log P: 3.63
• LOG S: -5.74
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 5