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

• ChemBase编号: 347333
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: S(=O)(=O)(NCc1ncccc1)c1cc(C(=O)N2CC=C(CC2)C)ccc1
• Canonical SMILES: CC1=CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)NCc1ccccn1
• InChI: InChI=1S/C19H21N3O3S/c1-15-8-11-22(12-9-15)19(23)16-5-4-7-18(13-16)26(24,25)21-14-17-6-2-3-10-20-17/h2-8,10,13,21H,9,11-12,14H2,1H3
• InChIKey: YPQFLCGIQGFHEC-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-2-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
• 别名: 3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide

理论计算性质

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

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.5599328
• LogD (pH = 7.4): 1.5753865
• Log P: 1.5769309
• 摩尔折射率: 101.3045 cm^3
• 极化性: 39.054825 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
• Acid pKa: 9.861792
• 质子受体: 4