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

• ChemBase编号: 736686
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: S(=O)(=O)(NC1CCC1)c1cc(C(=O)N2CC=C(CC2)C)ccc1
• Canonical SMILES: CC1=CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)NC1CCC1
• InChI: InChI=1S/C17H22N2O3S/c1-13-8-10-19(11-9-13)17(20)14-4-2-7-16(12-14)23(21,22)18-15-5-3-6-15/h2,4,7-8,12,15,18H,3,5-6,9-11H2,1H3
• InChIKey: JXYSARKBLZAUJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.870979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.898775
• LogD (pH = 7.4): 1.8974931
• Log P: 1.8987914
• 摩尔折射率: 91.1832 cm^3
• 极化性: 35.162487 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.24
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3