N-[3-(3-fluorophenyl)phenyl]-1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 457684
• 分子式: C24H25FN2O3
• 平均质量: 408.4653032
• 单一同位素质量: 408.18492089
• SMILES: C(=O)(Nc1cc(c2cc(F)ccc2)ccc1)C1CCN(Cc2oc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C24H25FN2O3/c25-20-5-1-3-18(13-20)19-4-2-6-21(14-19)26-24(29)17-9-11-27(12-10-17)15-22-7-8-23(16-28)30-22/h1-8,13-14,17,28H,9-12,15-16H2,(H,26,29)
• InChIKey: KWYGPTJRNKDIHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-fluorophenyl)phenyl]-1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-fluorophenyl)phenyl]-1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidine-4-carboxamide
• 别名: N-(3'-fluoro-3-biphenylyl)-1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.497229
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8809396
• LogD (pH = 7.4): 2.6519985
• Log P: 3.4248805
• 摩尔折射率: 115.6968 cm^3
• 极化性: 44.716557 Å^3
• 极化表面积: 65.71 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: 4
• 质子供体: 2
• Log P: 3.23
• LOG S: -5.15
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6