5-acetyl-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]thiophene-3-carboxamide

• ChemBase编号: 541593
• 分子式: C17H20N2O2S2
• 平均质量: 348.4829
• 单一同位素质量: 348.09661989
• SMILES: c1(C(=O)NC2CN(Cc3sccc3)CCC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C17H20N2O2S2/c1-12(20)16-8-13(11-23-16)17(21)18-14-4-2-6-19(9-14)10-15-5-3-7-22-15/h3,5,7-8,11,14H,2,4,6,9-10H2,1H3,(H,18,21)
• InChIKey: GOCVKMDCMRDXCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]thiophene-3-carboxamide
• 别名: 5-acetyl-N-[1-(2-thienylmethyl)piperidin-3-yl]thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.223864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0945104
• LogD (pH = 7.4): 2.483187
• Log P: 2.6396546
• 摩尔折射率: 94.0586 cm^3
• 极化性: 35.699795 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.5
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5