N,N-dimethyl-5-[4-(piperidin-1-yl)butanoyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 640068
• 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)CCCN1CCCCC1)CC2)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)cc(s2)C(=O)N(C)C)CCCN1CCCCC1
• InChI: InChI=1S/C19H29N3O2S/c1-20(2)19(24)17-13-15-14-22(12-8-16(15)25-17)18(23)7-6-11-21-9-4-3-5-10-21/h13H,3-12,14H2,1-2H3
• InChIKey: HNJZAGAEHSKYCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[4-(piperidin-1-yl)butanoyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-[4-(piperidin-1-yl)butanoyl]-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: N,N-dimethyl-5-[4-(1-piperidinyl)butanoyl]-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): -1.5606717
• LogD (pH = 7.4): -0.19001111
• Log P: 1.7922772
• 摩尔折射率: 102.8631 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.37
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5