3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 466206
• 分子式: C13H16N2O3S
• 平均质量: 280.34274
• 单一同位素质量: 280.08816338
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC=C(CC2)C)ccc1)N
• Canonical SMILES: CC1=CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C13H16N2O3S/c1-10-5-7-15(8-6-10)13(16)11-3-2-4-12(9-11)19(14,17)18/h2-5,9H,6-8H2,1H3,(H2,14,17,18)
• InChIKey: DZHAHJJPYRJPLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: 3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzenesulfonamide
• 别名: 3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.933416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7649679
• LogD (pH = 7.4): 0.7638574
• Log P: 0.7649822
• 摩尔折射率: 74.4743 cm^3
• 极化性: 28.541676 Å^3
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.82
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 2