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

• ChemBase编号: 627875
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: c12c(sc(c1)C(=O)NC)CCN(C2)C(=O)CCCN1CCCCC1
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)CCCN1CCCCC1
• InChI: InChI=1S/C18H27N3O2S/c1-19-18(23)16-12-14-13-21(11-7-15(14)24-16)17(22)6-5-10-20-8-3-2-4-9-20/h12H,2-11,13H2,1H3,(H,19,23)
• InChIKey: BAEHMRKKTJCSPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.784595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7843475
• LogD (pH = 7.4): -0.41368657
• Log P: 1.5686011
• 摩尔折射率: 97.9664 cm^3
• 极化性: 37.061302 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.73
• LOG S: -3.23
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5