1-(furan-3-ylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide

• ChemBase编号: 406397
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: N1(C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1)Cc1cocc1
• Canonical SMILES: O=C(C1CCCCN1Cc1cocc1)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C22H23N3O3/c26-22(21-5-1-2-12-25(21)15-17-10-13-27-16-17)24-18-6-8-19(9-7-18)28-20-4-3-11-23-14-20/h3-4,6-11,13-14,16,21H,1-2,5,12,15H2,(H,24,26)
• InChIKey: AXLMURCKAVEMBB-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-2-carboxamide
• IUPAC传统名: 1-(furan-3-ylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• 别名: 1-(3-furylmethyl)-N-[4-(3-pyridinyloxy)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.690822
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8537177
• LogD (pH = 7.4): 3.1927292
• Log P: 3.3121104
• 摩尔折射率: 107.4472 cm^3
• 极化性: 41.096157 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: 3.9
• LOG S: -3.11
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6