5-{1-[(2,4-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 723566
• 分子式: C26H28F2N2O4
• 平均质量: 470.5083264
• 单一同位素质量: 470.20171383
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3c(cc(cc3)F)F)CC1)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC1CCCO1
• InChI: InChI=1S/C26H28F2N2O4/c27-20-5-3-17(22(28)14-20)16-30-9-7-26(32,8-10-30)19-4-6-23-18(12-19)13-24(34-23)25(31)29-15-21-2-1-11-33-21/h3-6,12-14,21,32H,1-2,7-11,15-16H2,(H,29,31)
• InChIKey: QVYDRBBDUPLDCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2,4-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{1-[(2,4-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-[1-(2,4-difluorobenzyl)-4-hydroxy-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.807197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.98685205
• LogD (pH = 7.4): 2.5053551
• Log P: 2.7383778
• 摩尔折射率: 124.2084 cm^3
• 极化性: 48.1157 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: 3.14
• LOG S: -5.93
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6