1-{2-[2-(methylcarbamoyl)-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl}piperidine-4-carboxamide

• ChemBase编号: 731355
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: c12c(sc(c1)C(=O)NC)CCN(C(=O)CN1CCC(C(=O)N)CC1)C2
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C17H24N4O3S/c1-19-17(24)14-8-12-9-21(7-4-13(12)25-14)15(22)10-20-5-2-11(3-6-20)16(18)23/h8,11H,2-7,9-10H2,1H3,(H2,18,23)(H,19,24)
• InChIKey: TZVORQYDBVPOCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(methylcarbamoyl)-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[2-(methylcarbamoyl)-4H,6H,7H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl}piperidine-4-carboxamide
• 别名: 5-{[4-(aminocarbonyl)-1-piperidinyl]acetyl}-N-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.78258
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5136874
• LogD (pH = 7.4): -0.8844153
• Log P: -0.5412709
• 摩尔折射率: 96.5741 cm^3
• 极化性: 36.49221 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.69
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4