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

• ChemBase编号: 752162
• 分子式: C26H28F2N2O5
• 平均质量: 486.5077264
• 单一同位素质量: 486.19662845
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3c(cc(cc3)F)F)CC1)O)cc2)C(=O)NCC1OCCOC1
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC1COCCO1
• InChI: InChI=1S/C26H28F2N2O5/c27-20-3-1-17(22(28)13-20)15-30-7-5-26(32,6-8-30)19-2-4-23-18(11-19)12-24(35-23)25(31)29-14-21-16-33-9-10-34-21/h1-4,11-13,21,32H,5-10,14-16H2,(H,29,31)
• InChIKey: BHHLXFCZEJOEHS-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-(1,4-dioxan-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{1-[(2,4-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(1,4-dioxan-2-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-[1-(2,4-difluorobenzyl)-4-hydroxy-4-piperidinyl]-N-(1,4-dioxan-2-ylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.806919
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.36255428
• LogD (pH = 7.4): 1.8810574
• Log P: 2.11408
• 摩尔折射率: 125.7419 cm^3
• 极化性: 48.839893 Å^3
• 极化表面积: 84.17 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: 6
• 质子供体: 2
• Log P: 2.22
• LOG S: -5.23
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 6