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

• ChemBase编号: 667005
• 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)CC1)CC)C2
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)N1CCc2c(C1)cc(s2)C(=O)NC
• InChI: InChI=1S/C17H23N3O3S/c1-3-19-9-11(4-5-15(19)21)17(23)20-7-6-13-12(10-20)8-14(24-13)16(22)18-2/h8,11H,3-7,9-10H2,1-2H3,(H,18,22)
• InChIKey: ZUNVLCOMUHVDIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-ethyl-6-oxopiperidine-3-carbonyl)-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-(1-ethyl-6-oxopiperidine-3-carbonyl)-N-methyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-[(1-ethyl-6-oxo-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): 0.34850335
• LogD (pH = 7.4): 0.3485035
• Log P: 0.34850365
• 摩尔折射率: 92.8874 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.26
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3