3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzene-1-sulfonamide

• ChemBase编号: 664440
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(NCc1n(ccn1)C)c1cc(C(=O)N2CC=C(CC2)C)ccc1
• Canonical SMILES: CC1=CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)NCc1nccn1C
• InChI: InChI=1S/C18H22N4O3S/c1-14-6-9-22(10-7-14)18(23)15-4-3-5-16(12-15)26(24,25)20-13-17-19-8-11-21(17)2/h3-6,8,11-12,20H,7,9-10,13H2,1-2H3
• InChIKey: JJCDWDDHTFERHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.35079423
• LogD (pH = 7.4): 0.87306273
• Log P: 0.8915039
• 摩尔折射率: 101.1621 cm^3
• 极化性: 38.551434 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.857576
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 0.75
• LOG S: -2.57
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4