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

• ChemBase编号: 458807
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: C(=O)(C1CN(Cc2ccncc2)CCC1)Nc1ccc(c2occc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccncc1)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C22H23N3O2/c26-22(24-20-7-5-18(6-8-20)21-4-2-14-27-21)19-3-1-13-25(16-19)15-17-9-11-23-12-10-17/h2,4-12,14,19H,1,3,13,15-16H2,(H,24,26)
• InChIKey: DHTJEFXPUKPRNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-yl)phenyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[4-(furan-2-yl)phenyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• 别名: N-[4-(2-furyl)phenyl]-1-(4-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Log P: 3.0677621
• 摩尔折射率: 106.4761 cm^3
• 极化性: 41.74363 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.626714
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15942408
• LogD (pH = 7.4): 1.9056603

Provided by Chembridge

• Log P: 3.59
• LOG S: -4.29
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1