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

• ChemBase编号: 614463
• 分子式: C24H23F2N3O2
• 平均质量: 423.4551264
• 单一同位素质量: 423.17583343
• SMILES: c1(CN2CCC(C(=O)Nc3cnc(Oc4ccccc4)cc3)CC2)c(F)cccc1F
• Canonical SMILES: O=C(C1CCN(CC1)Cc1c(F)cccc1F)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C24H23F2N3O2/c25-21-7-4-8-22(26)20(21)16-29-13-11-17(12-14-29)24(30)28-18-9-10-23(27-15-18)31-19-5-2-1-3-6-19/h1-10,15,17H,11-14,16H2,(H,28,30)
• InChIKey: ZEBUVWVVCOBGPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• 别名: 1-(2,6-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): 2.9253187
• LogD (pH = 7.4): 4.388712
• Log P: 4.5845313
• 摩尔折射率: 116.0901 cm^3
• 极化性: 43.564938 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: 4.72
• LOG S: -5.35
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6