3-{2-carbamoyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}piperidine-1-carboxamide

• ChemBase编号: 578940
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: c12c(sc(c1)C(=O)N)CCN(C(=O)C1CN(C(=O)N)CCC1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(s2)C(=O)N)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C15H20N4O3S/c16-13(20)12-6-10-8-18(5-3-11(10)23-12)14(21)9-2-1-4-19(7-9)15(17)22/h6,9H,1-5,7-8H2,(H2,16,20)(H2,17,22)
• InChIKey: QNDSRMSAVXNWOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.426421
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3867317
• LogD (pH = 7.4): -0.38673103
• Log P: -0.3867314
• 摩尔折射率: 86.5645 cm^3
• 极化性: 32.467987 Å^3
• 极化表面积: 109.73 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: 2
• Log P: -1.28
• LOG S: -1.87
• 极化表面积: 109.73 Å^2
• 可自由旋转的化学键: 2