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

• ChemBase编号: 517040
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: c12c(sc(c1)C(=O)NC)CCN(C(=O)C1CN(C(=O)N)CCC1)C2
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C16H22N4O3S/c1-18-14(21)13-7-11-9-19(6-4-12(11)24-13)15(22)10-3-2-5-20(8-10)16(17)23/h7,10H,2-6,8-9H2,1H3,(H2,17,23)(H,18,21)
• InChIKey: OSICWCYZUMUQHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(methylcarbamoyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[2-(methylcarbamoyl)-4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl]piperidine-1-carboxamide
• 别名: 5-{[1-(aminocarbonyl)-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: 13.771264
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.16305563
• LogD (pH = 7.4): -0.1630555
• Log P: -0.16305533
• 摩尔折射率: 91.4612 cm^3
• 极化性: 34.29317 Å^3
• 极化表面积: 95.74 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: -1.1
• LOG S: -2.13
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 2