1-(furan-3-ylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

• ChemBase编号: 717703
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(Cc2cocc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cocc1)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C22H23N3O3/c26-22(18-7-11-25(12-8-18)15-17-9-13-27-16-17)24-19-3-5-20(6-4-19)28-21-2-1-10-23-14-21/h1-6,9-10,13-14,16,18H,7-8,11-12,15H2,(H,24,26)
• InChIKey: CFMDZFZDRBGXEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-ylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-3-ylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• 别名: 1-(3-furylmethyl)-N-[4-(3-pyridinyloxy)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.431654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10359716
• LogD (pH = 7.4): 1.9231979
• Log P: 2.8449154
• 摩尔折射率: 107.8572 cm^3
• 极化性: 41.09629 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: 2.78
• LOG S: -3.23
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6