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

• ChemBase编号: 326073
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC=C(CC2)C)ccc1)NCc1cnccc1
• Canonical SMILES: CC1=CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)NCc1cccnc1
• InChI: InChI=1S/C19H21N3O3S/c1-15-7-10-22(11-8-15)19(23)17-5-2-6-18(12-17)26(24,25)21-14-16-4-3-9-20-13-16/h2-7,9,12-13,21H,8,10-11,14H2,1H3
• InChIKey: INPCJHVEGPVJJO-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-(pyridin-3-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
• 别名: 3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.866589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4238133
• LogD (pH = 7.4): 1.4931477
• Log P: 1.495459
• 摩尔折射率: 101.8267 cm^3
• 极化性: 39.05398 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -1.67
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4