N-[2-(4-fluorophenyl)ethyl]-5-[1-(furan-3-ylmethyl)-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide

• ChemBase编号: 332896
• 分子式: C27H27FN2O4
• 平均质量: 462.5126832
• 单一同位素质量: 462.19548557
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3cocc3)CC1)O)cc2)C(=O)NCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCNC(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1cocc1
• InChI: InChI=1S/C27H27FN2O4/c28-23-4-1-19(2-5-23)7-11-29-26(31)25-16-21-15-22(3-6-24(21)34-25)27(32)9-12-30(13-10-27)17-20-8-14-33-18-20/h1-6,8,14-16,18,32H,7,9-13,17H2,(H,29,31)
• InChIKey: QODINVPANCVTKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-5-[1-(furan-3-ylmethyl)-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-5-[1-(furan-3-ylmethyl)-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-5-[1-(3-furylmethyl)-4-hydroxy-4-piperidinyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.813958
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7751174
• LogD (pH = 7.4): 2.5468714
• Log P: 3.3304667
• 摩尔折射率: 127.6183 cm^3
• 极化性: 49.391613 Å^3
• 极化表面积: 78.85 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: 5
• 质子供体: 2
• Log P: 3.63
• LOG S: -6.11
• 极化表面积: 78.85 Å^2
• 可自由旋转的化学键: 7