1-(2-methylfuran-3-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase编号: 778156
• 分子式: C23H23N3O4
• 平均质量: 405.44642
• 单一同位素质量: 405.16885623
• SMILES: c1(C(=O)N2CC(C(=O)Nc3c(Oc4cnccc4)cccc3)CCC2)c(occ1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ccoc1C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C23H23N3O4/c1-16-19(10-13-29-16)23(28)26-12-5-6-17(15-26)22(27)25-20-8-2-3-9-21(20)30-18-7-4-11-24-14-18/h2-4,7-11,13-14,17H,5-6,12,15H2,1H3,(H,25,27)
• InChIKey: NMSZEKNBCRDOAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylfuran-3-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methylfuran-3-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• 别名: 1-(2-methyl-3-furoyl)-N-[2-(3-pyridinyloxy)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.217163
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5104952
• LogD (pH = 7.4): 2.5563483
• Log P: 2.55698
• 摩尔折射率: 113.182 cm^3
• 极化性: 42.3559 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -4.75
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5