N-(4-ethoxy-2-fluorophenyl)-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase编号: 421933
• 分子式: C15H19FN2O2
• 平均质量: 278.3219632
• 单一同位素质量: 278.14305608
• SMILES: C(=O)(N1CC=C(CC1)C)Nc1c(cc(cc1)OCC)F
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)N1CCC(=CC1)C
• InChI: InChI=1S/C15H19FN2O2/c1-3-20-12-4-5-14(13(16)10-12)17-15(19)18-8-6-11(2)7-9-18/h4-6,10H,3,7-9H2,1-2H3,(H,17,19)
• InChIKey: FPIUDZFXIHVITP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-ethoxy-2-fluorophenyl)-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC传统名: N-(4-ethoxy-2-fluorophenyl)-4-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
• 别名: N-(4-ethoxy-2-fluorophenyl)-4-methyl-3,6-dihydropyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 11.617967
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5543144
• LogD (pH = 7.4): 2.5542896
• Log P: 2.5543146
• 摩尔折射率: 78.2059 cm^3
• 极化性: 28.619593 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.5
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3