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

• ChemBase编号: 845458
• 分子式: C15H20N2O
• 平均质量: 244.3321
• 单一同位素质量: 244.15756327
• SMILES: C(=O)(N1CC=C(CC1)C)Nc1c(c(ccc1)C)C
• Canonical SMILES: CC1=CCN(CC1)C(=O)Nc1cccc(c1C)C
• InChI: InChI=1S/C15H20N2O/c1-11-7-9-17(10-8-11)15(18)16-14-6-4-5-12(2)13(14)3/h4-7H,8-10H2,1-3H3,(H,16,18)
• InChIKey: YEVGYTSDJGAWFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.583305
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.2393188
• LogD (pH = 7.4): 3.2393186
• Log P: 3.2393188
• 摩尔折射率: 76.8601 cm^3
• 极化性: 28.113987 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: 3.19
• LOG S: -3.71
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 1