N-(3-methanesulfonamido-4-methoxyphenyl)-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase编号: 391517
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N2CC=C(CC2)C)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)C)NC(=O)N1CCC(=CC1)C
• InChI: InChI=1S/C15H21N3O4S/c1-11-6-8-18(9-7-11)15(19)16-12-4-5-14(22-2)13(10-12)17-23(3,20)21/h4-6,10,17H,7-9H2,1-3H3,(H,16,19)
• InChIKey: HDPZOUZWSSAUQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methanesulfonamido-4-methoxyphenyl)-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC传统名: N-(3-methanesulfonamido-4-methoxyphenyl)-4-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
• 别名: N-{4-methoxy-3-[(methylsulfonyl)amino]phenyl}-4-methyl-3,6-dihydropyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 7.4935346
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.42406043
• LogD (pH = 7.4): 0.20936793
• Log P: 0.42794392
• 摩尔折射率: 89.9241 cm^3
• 极化性: 34.29947 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.85
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3