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

• ChemBase编号: 413720
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: c1(sc2c(c1)CN(C(=O)C1(CN(CCC1)CC)C)CC2)C(=O)N(C)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)N1CCc2c(C1)cc(s2)C(=O)N(C)C
• InChI: InChI=1S/C19H29N3O2S/c1-5-21-9-6-8-19(2,13-21)18(24)22-10-7-15-14(12-22)11-16(25-15)17(23)20(3)4/h11H,5-10,12-13H2,1-4H3
• InChIKey: ABPFMHDOHYWLFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-ethyl-3-methylpiperidine-3-carbonyl)-N,N-dimethyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-(1-ethyl-3-methylpiperidine-3-carbonyl)-N,N-dimethyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-[(1-ethyl-3-methyl-3-piperidinyl)carbonyl]-N,N-dimethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3220528
• LogD (pH = 7.4): -0.09362955
• Log P: 2.080094
• 摩尔折射率: 102.6596 cm^3
• 极化性: 38.8981 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.44
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3