1-[(4,5-dimethylfuran-2-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide

• ChemBase编号: 560741
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: N1(C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1)Cc1oc(c(c1)C)C
• Canonical SMILES: O=C(C1CCCCN1Cc1oc(c(c1)C)C)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C24H27N3O3/c1-17-14-22(29-18(17)2)16-27-13-4-3-7-23(27)24(28)26-19-8-10-20(11-9-19)30-21-6-5-12-25-15-21/h5-6,8-12,14-15,23H,3-4,7,13,16H2,1-2H3,(H,26,28)
• InChIKey: NTKWHVZYCJHCOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.690778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2632065
• LogD (pH = 7.4): 3.7576344
• Log P: 3.9450943
• 摩尔折射率: 117.5156 cm^3
• 极化性: 44.625256 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 4.85
• LOG S: -4.7
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6