5-[1-(furan-2-ylmethyl)-4-hydroxypiperidin-4-yl]-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 617737
• 分子式: C26H26N2O5
• 平均质量: 446.49504
• 单一同位素质量: 446.18417194
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3occc3)CC1)O)cc2)C(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C26H26N2O5/c1-31-21-7-5-20(6-8-21)27-25(29)24-16-18-15-19(4-9-23(18)33-24)26(30)10-12-28(13-11-26)17-22-3-2-14-32-22/h2-9,14-16,30H,10-13,17H2,1H3,(H,27,29)
• InChIKey: AJETYSIFAXQPGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(furan-2-ylmethyl)-4-hydroxypiperidin-4-yl]-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-[1-(furan-2-ylmethyl)-4-hydroxypiperidin-4-yl]-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide
• 别名: 5-[1-(2-furylmethyl)-4-hydroxy-4-piperidinyl]-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.784692
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3607236
• LogD (pH = 7.4): 2.1341567
• Log P: 2.9545288
• 摩尔折射率: 125.9334 cm^3
• 极化性: 48.75531 Å^3
• 极化表面积: 88.08 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: 3.25
• LOG S: -5.05
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5