N,N-dimethyl-3-(3-methylthiophene-2-carbonyl)piperidine-1-sulfonamide

• ChemBase编号: 541036
• 分子式: C13H20N2O3S2
• 平均质量: 316.4395
• 单一同位素质量: 316.09153451
• SMILES: S(=O)(=O)(N1CC(C(=O)c2c(ccs2)C)CCC1)N(C)C
• Canonical SMILES: O=C(c1sccc1C)C1CCCN(C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C13H20N2O3S2/c1-10-6-8-19-13(10)12(16)11-5-4-7-15(9-11)20(17,18)14(2)3/h6,8,11H,4-5,7,9H2,1-3H3
• InChIKey: ZRHUWRPGCXOVBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-(3-methylthiophene-2-carbonyl)piperidine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-3-(3-methylthiophene-2-carbonyl)piperidine-1-sulfonamide
• 别名: N,N-dimethyl-3-[(3-methyl-2-thienyl)carbonyl]-1-piperidinesulfonamide

理论计算性质

JChem

• Acid pKa: 15.3115835
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.312959
• LogD (pH = 7.4): 1.3129603
• Log P: 1.3129603
• 摩尔折射率: 80.4045 cm^3
• 极化性: 31.710072 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.62
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2