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

• ChemBase编号: 834642
• 分子式: C29H28F2N2O3
• 平均质量: 490.5410264
• 单一同位素质量: 490.20679921
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3c(F)cccc3)CC1)O)cc2)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1ccccc1F)NCCc1ccccc1F
• InChI: InChI=1S/C29H28F2N2O3/c30-24-7-3-1-5-20(24)11-14-32-28(34)27-18-22-17-23(9-10-26(22)36-27)29(35)12-15-33(16-13-29)19-21-6-2-4-8-25(21)31/h1-10,17-18,35H,11-16,19H2,(H,32,34)
• InChIKey: KZHZSXKMESRBFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.813953
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9867319
• LogD (pH = 7.4): 3.7323194
• Log P: 4.332923
• 摩尔折射率: 135.3213 cm^3
• 极化性: 52.178303 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.6
• LOG S: -7.18
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7