1-[(2,3-difluorophenyl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

• ChemBase编号: 528350
• 分子式: C24H23F2N3O2
• 平均质量: 423.4551264
• 单一同位素质量: 423.17583343
• SMILES: C(=O)(Nc1cnc(Oc2ccccc2)cc1)C1CCN(Cc2c(c(F)ccc2)F)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cccc(c1F)F)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C24H23F2N3O2/c25-21-8-4-5-18(23(21)26)16-29-13-11-17(12-14-29)24(30)28-19-9-10-22(27-15-19)31-20-6-2-1-3-7-20/h1-10,15,17H,11-14,16H2,(H,28,30)
• InChIKey: DKLZGVGTPRKJTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• 别名: 1-(2,3-difluorobenzyl)-N-(6-phenoxy-3-pyridinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.890341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.763529
• LogD (pH = 7.4): 4.3201637
• Log P: 4.5845313
• 摩尔折射率: 116.0901 cm^3
• 极化性: 43.56293 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: 4.65
• LOG S: -5.4
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6