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

• ChemBase编号: 367052
• 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)C1CN(CC(=O)N)CCC1)C2
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)C1CCCN(C1)CC(=O)N
• InChI: InChI=1S/C17H24N4O3S/c1-19-16(23)14-7-12-9-21(6-4-13(12)25-14)17(24)11-3-2-5-20(8-11)10-15(18)22/h7,11H,2-6,8-10H2,1H3,(H2,18,22)(H,19,23)
• InChIKey: LQDNQVGEQGYDKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 13.780131
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3570042
• LogD (pH = 7.4): -0.72806686
• Log P: -0.38536343
• 摩尔折射率: 96.4201 cm^3
• 极化性: 36.49221 Å^3

Provided by Chembridge

• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.83