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

• ChemBase编号: 539761
• 分子式: C24H23F2N3O2
• 平均质量: 423.4551264
• 单一同位素质量: 423.17583343
• SMILES: N1(C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1)Cc1c(c(F)ccc1)F
• Canonical SMILES: O=C(C1CCCCN1Cc1cccc(c1F)F)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C24H23F2N3O2/c25-21-7-3-5-17(23(21)26)16-29-14-2-1-8-22(29)24(30)28-18-9-11-19(12-10-18)31-20-6-4-13-27-15-20/h3-7,9-13,15,22H,1-2,8,14,16H2,(H,28,30)
• InChIKey: PCOHQQISOOURRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• 别名: 1-(2,3-difluorobenzyl)-N-[4-(3-pyridinyloxy)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.69082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7881424
• LogD (pH = 7.4): 4.4395247
• Log P: 4.4572687
• 摩尔折射率: 115.3666 cm^3
• 极化性: 43.558422 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 4.94
• LOG S: -4.61
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6