N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 582385
• 分子式: C20H23F2N3O2
• 平均质量: 375.4123264
• 单一同位素质量: 375.17583343
• SMILES: c1(C(=O)NC2CCN(Cc3cc(cc(c3)F)F)CC2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NC1CCN(CC1)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C20H23F2N3O2/c1-2-17-9-14(10-19(26)23-17)20(27)24-18-3-5-25(6-4-18)12-13-7-15(21)11-16(22)8-13/h7-11,18H,2-6,12H2,1H3,(H,23,26)(H,24,27)
• InChIKey: QUCKSWPLBMOBFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-2-ethyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-[1-(3,5-difluorobenzyl)piperidin-4-yl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.937886
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.07682043
• LogD (pH = 7.4): 1.4154619
• Log P: 1.6299274
• 摩尔折射率: 101.603 cm^3
• 极化性: 37.483047 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.24
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5