5-(1-acetylpiperidine-3-carbonyl)-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 739204
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: c12c(sc(c1)C(=O)NC)CCN(C(=O)C1CN(C(=O)C)CCC1)C2
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)C1CCCN(C1)C(=O)C
• InChI: InChI=1S/C17H23N3O3S/c1-11(21)19-6-3-4-12(9-19)17(23)20-7-5-14-13(10-20)8-15(24-14)16(22)18-2/h8,12H,3-7,9-10H2,1-2H3,(H,18,22)
• InChIKey: ZDFQJGFTQIYABB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-acetylpiperidine-3-carbonyl)-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-(1-acetylpiperidine-3-carbonyl)-N-methyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-[(1-acetyl-3-piperidinyl)carbonyl]-N-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.784576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.17048988
• LogD (pH = 7.4): 0.17049004
• Log P: 0.1704902
• 摩尔折射率: 92.7845 cm^3
• 极化性: 34.962814 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.19
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2