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

• ChemBase编号: 520592
• 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)NCCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C27H27FN2O4/c28-22-4-1-3-19(15-22)8-11-29-26(31)25-17-20-16-21(6-7-24(20)34-25)27(32)9-12-30(13-10-27)18-23-5-2-14-33-23/h1-7,14-17,32H,8-13,18H2,(H,29,31)
• InChIKey: DAGGPECVAKUVHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.813956
• 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: 49.39236 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: -6.49
• 极化表面积: 78.85 Å^2
• 可自由旋转的化学键: 7