N-[2-(2-fluorophenyl)ethyl]-5-[4-hydroxy-1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-2-carboxamide

• ChemBase编号: 410804
• 分子式: C26H31FN2O3
• 平均质量: 438.5343432
• 单一同位素质量: 438.23187108
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)CC(C)C)O)cc2)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: CC(CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCCc1ccccc1F)C
• InChI: InChI=1S/C26H31FN2O3/c1-18(2)17-29-13-10-26(31,11-14-29)21-7-8-23-20(15-21)16-24(32-23)25(30)28-12-9-19-5-3-4-6-22(19)27/h3-8,15-16,18,31H,9-14,17H2,1-2H3,(H,28,30)
• InChIKey: OXAANUXAPMERCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)ethyl]-5-[4-hydroxy-1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)ethyl]-5-[4-hydroxy-1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• 别名: N-[2-(2-fluorophenyl)ethyl]-5-(4-hydroxy-1-isobutyl-4-piperidinyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.814001
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.36790198
• LogD (pH = 7.4): 1.7625608
• Log P: 3.7100513
• 摩尔折射率: 124.2365 cm^3
• 极化性: 48.455757 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: 4.14
• LOG S: -6.45
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6