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

• ChemBase编号: 823255
• 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(CC1)Cc1ccc(F)cc1)O)cc2)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C29H28F2N2O3/c30-24-8-5-20(6-9-24)19-33-15-12-29(35,13-16-33)23-7-10-26-22(17-23)18-27(36-26)28(34)32-14-11-21-3-1-2-4-25(21)31/h1-10,17-18,35H,11-16,19H2,(H,32,34)
• InChIKey: RZZGZOFLGYNNNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)ethyl]-5-{1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)ethyl]-5-{1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-1-benzofuran-2-carboxamide
• 别名: 5-[1-(4-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): 1.8231705
• LogD (pH = 7.4): 3.5916302
• Log P: 4.332923
• 摩尔折射率: 135.3213 cm^3
• 极化性: 52.178448 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: -7.35
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7