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

• ChemBase编号: 557790
• 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(Cc3cc(F)ccc3)CC1)O)cc2)C(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C28H27FN2O4/c1-34-25-8-3-2-7-23(25)30-27(32)26-17-20-16-21(9-10-24(20)35-26)28(33)11-13-31(14-12-28)18-19-5-4-6-22(29)15-19/h2-10,15-17,33H,11-14,18H2,1H3,(H,30,32)
• InChIKey: JOKHQYQHQBSKOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.455729
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5440677
• LogD (pH = 7.4): 3.3109305
• Log P: 4.036984
• 摩尔折射率: 133.7589 cm^3
• 极化性: 51.542885 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: -5.9
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 5