N-[4-(difluoromethoxy)-2-methylphenyl]-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase编号: 502561
• 分子式: C15H18F2N2O2
• 平均质量: 296.3124264
• 单一同位素质量: 296.13363427
• SMILES: C(=O)(N1CC=C(CC1)C)Nc1c(cc(OC(F)F)cc1)C
• Canonical SMILES: FC(Oc1ccc(c(c1)C)NC(=O)N1CCC(=CC1)C)F
• InChI: InChI=1S/C15H18F2N2O2/c1-10-5-7-19(8-6-10)15(20)18-13-4-3-12(9-11(13)2)21-14(16)17/h3-5,9,14H,6-8H2,1-2H3,(H,18,20)
• InChIKey: YDTVPHWJGAVNPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.015549
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4949844
• LogD (pH = 7.4): 3.4949841
• Log P: 3.4949844
• 摩尔折射率: 78.291 cm^3
• 极化性: 28.351849 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: 2.76
• LOG S: -3.72
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3