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

• ChemBase编号: 829725
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: N1(C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1)Cc1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)CN1CCCCC1C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C23H25N3O4/c27-16-21-11-10-20(30-21)15-26-13-2-1-5-22(26)23(28)25-17-6-8-18(9-7-17)29-19-4-3-12-24-14-19/h3-4,6-12,14,22,27H,1-2,5,13,15-16H2,(H,25,28)
• InChIKey: IFRWFYZAUSFWAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.407001
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0632868
• LogD (pH = 7.4): 2.2958174
• Log P: 2.384763
• 摩尔折射率: 114.0181 cm^3
• 极化性: 43.55949 Å^3
• 极化表面积: 87.83 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: 6
• 质子供体: 2
• Log P: 2.86
• LOG S: -3.62
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 7