2-[3-(2-methylphenyl)piperidine-1-carbonyl]thiophene-3-sulfonamide

• ChemBase编号: 717645
• 分子式: C17H20N2O3S2
• 平均质量: 364.4823
• 单一同位素质量: 364.09153451
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1C1CCCN(C1)C(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C17H20N2O3S2/c1-12-5-2-3-7-14(12)13-6-4-9-19(11-13)17(20)16-15(8-10-23-16)24(18,21)22/h2-3,5,7-8,10,13H,4,6,9,11H2,1H3,(H2,18,21,22)
• InChIKey: XJWYKEIWTXRNJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methylphenyl)piperidine-1-carbonyl]thiophene-3-sulfonamide
• IUPAC传统名: 2-[3-(2-methylphenyl)piperidine-1-carbonyl]thiophene-3-sulfonamide
• 别名: 2-{[3-(2-methylphenyl)-1-piperidinyl]carbonyl}-3-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.990992
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6525905
• LogD (pH = 7.4): 2.6429858
• Log P: 2.6527147
• 摩尔折射率: 95.7274 cm^3
• 极化性: 37.003914 Å^3
• 极化表面积: 80.47 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: -3.46
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 3