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

• ChemBase编号: 707978
• 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)CCC1N(C)CCCC1
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)CCC1CCCCN1C
• InChI: InChI=1S/C18H27N3O2S/c1-19-18(23)16-11-13-12-21(10-8-15(13)24-16)17(22)7-6-14-5-3-4-9-20(14)2/h11,14H,3-10,12H2,1-2H3,(H,19,23)
• InChIKey: KJDLLPURLIPCBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7845955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7272196
• LogD (pH = 7.4): -0.36273488
• Log P: 1.6283683
• 摩尔折射率: 97.6366 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.0
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4