1-(2,5-difluorobenzoyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase编号: 334852
• 分子式: C24H21F2N3O3
• 平均质量: 437.4386464
• 单一同位素质量: 437.15509799
• SMILES: C(=O)(c1c(ccc(c1)F)F)N1CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cc(F)ccc1F)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C24H21F2N3O3/c25-17-9-10-20(26)19(13-17)24(31)29-12-4-5-16(15-29)23(30)28-21-7-1-2-8-22(21)32-18-6-3-11-27-14-18/h1-3,6-11,13-14,16H,4-5,12,15H2,(H,28,30)
• InChIKey: ZIWFHSNQKVJELT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-difluorobenzoyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2,5-difluorobenzoyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• 别名: 1-(2,5-difluorobenzoyl)-N-[2-(3-pyridinyloxy)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.217163
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4560924
• LogD (pH = 7.4): 3.5019453
• Log P: 3.5025768
• 摩尔折射率: 115.9517 cm^3
• 极化性: 43.09148 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -5.99
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5