N-{[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

• ChemBase编号: 490144
• 分子式: C16H21N3O4S2
• 平均质量: 383.48564
• 单一同位素质量: 383.09734817
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)c2c(onc2C)C)CCC1
• Canonical SMILES: Cc1onc(c1C(=O)N1CCCC(C1)CNS(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C16H21N3O4S2/c1-11-15(12(2)23-18-11)16(20)19-7-3-5-13(10-19)9-17-25(21,22)14-6-4-8-24-14/h4,6,8,13,17H,3,5,7,9-10H2,1-2H3
• InChIKey: CFLMBBUXQIDRQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• 别名: N-({1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-3-piperidinyl}methyl)-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.798524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.054697
• LogD (pH = 7.4): 1.0398628
• Log P: 1.0548998
• 摩尔折射率: 95.6735 cm^3
• 极化性: 36.70282 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -4.03
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4