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

• ChemBase编号: 390312
• 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(Cc3occc3)CC1)O)cc2)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: O=C(c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1ccco1)NCCc1ccccc1F
• InChI: InChI=1S/C27H27FN2O4/c28-23-6-2-1-4-19(23)9-12-29-26(31)25-17-20-16-21(7-8-24(20)34-25)27(32)10-13-30(14-11-27)18-22-5-3-15-33-22/h1-8,15-17,32H,9-14,18H2,(H,29,31)
• InChIKey: ZBXIEPRGCDUVJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.813951
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6560797
• LogD (pH = 7.4): 2.4295473
• Log P: 3.2504678
• 摩尔折射率: 127.4958 cm^3
• 极化性: 49.392273 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: -6.38
• 极化表面积: 78.85 Å^2
• 可自由旋转的化学键: 7