N-(2-chloro-4-fluoro-5-methylphenyl)-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase编号: 602654
• 分子式: C14H16ClFN2O
• 平均质量: 282.7410432
• 单一同位素质量: 282.09351904
• SMILES: C(=O)(N1CC=C(CC1)C)Nc1c(cc(c(c1)C)F)Cl
• Canonical SMILES: CC1=CCN(CC1)C(=O)Nc1cc(C)c(cc1Cl)F
• InChI: InChI=1S/C14H16ClFN2O/c1-9-3-5-18(6-4-9)14(19)17-13-7-10(2)12(16)8-11(13)15/h3,7-8H,4-6H2,1-2H3,(H,17,19)
• InChIKey: HSQZROIXXVUKDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-4-fluoro-5-methylphenyl)-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC传统名: N-(2-chloro-4-fluoro-5-methylphenyl)-4-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
• 别名: N-(2-chloro-4-fluoro-5-methylphenyl)-4-methyl-3,6-dihydropyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.199741
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.4726439
• LogD (pH = 7.4): 3.4726374
• Log P: 3.472644
• 摩尔折射率: 76.8401 cm^3
• 极化性: 27.931652 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.78
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 1