3-[2-(dimethylcarbamoyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 698226
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: c1(sc2c(c1)CN(C(=O)C1CN(C(=O)N)CCC1)CC2)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)cc(s2)C(=O)N(C)C)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C17H24N4O3S/c1-19(2)16(23)14-8-12-10-20(7-5-13(12)25-14)15(22)11-4-3-6-21(9-11)17(18)24/h8,11H,3-7,9-10H2,1-2H3,(H2,18,24)
• InChIKey: URRIFAILVVFVCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylcarbamoyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[2-(dimethylcarbamoyl)-4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl]piperidine-1-carboxamide
• 别名: 5-{[1-(aminocarbonyl)-3-piperidinyl]carbonyl}-N,N-dimethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.288343
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.060620435
• LogD (pH = 7.4): 0.060620736
• Log P: 0.060620736
• 摩尔折射率: 96.3579 cm^3
• 极化性: 36.120155 Å^3
• 极化表面积: 86.95 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: -1.05
• LOG S: -2.27
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 2