N-[4-(2-fluorophenoxy)phenyl]-1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 386994
• 分子式: C24H25FN2O4
• 平均质量: 424.4647032
• 单一同位素质量: 424.17983551
• SMILES: C(=O)(Nc1ccc(Oc2c(F)cccc2)cc1)C1CCN(Cc2oc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C24H25FN2O4/c25-22-3-1-2-4-23(22)31-19-7-5-18(6-8-19)26-24(29)17-11-13-27(14-12-17)15-20-9-10-21(16-28)30-20/h1-10,17,28H,11-16H2,(H,26,29)
• InChIKey: DJJRHIUGPPPXIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidine-4-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.646633
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7257708
• LogD (pH = 7.4): 2.49734
• Log P: 3.2779422
• 摩尔折射率: 116.8014 cm^3
• 极化性: 44.125946 Å^3
• 极化表面积: 74.94 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: 3.19
• LOG S: -4.78
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 7