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

• ChemBase编号: 399566
• 分子式: C19H27N3O4S
• 平均质量: 393.50038
• 单一同位素质量: 393.17222736
• SMILES: c1(sc2c(c1)CN(C(=O)C1CN(C(=O)COC)CCC1)CC2)C(=O)N(C)C
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N1CCc2c(C1)cc(s2)C(=O)N(C)C
• InChI: InChI=1S/C19H27N3O4S/c1-20(2)19(25)16-9-14-11-22(8-6-15(14)27-16)18(24)13-5-4-7-21(10-13)17(23)12-26-3/h9,13H,4-8,10-12H2,1-3H3
• InChIKey: LTKPQXLZZWWOPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-methoxyacetyl)piperidine-3-carbonyl]-N,N-dimethyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-[1-(2-methoxyacetyl)piperidine-3-carbonyl]-N,N-dimethyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-{[1-(methoxyacetyl)-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: 19.830074
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.22004448
• LogD (pH = 7.4): 0.22004472
• Log P: 0.22004473
• 摩尔折射率: 104.1346 cm^3
• 极化性: 39.355095 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 0.04
• LOG S: -3.41
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4