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

• ChemBase编号: 675238
• 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(C(=O)CC1CCN(CC1)CC)C2
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCc2c(C1)cc(s2)C(=O)NC
• InChI: InChI=1S/C18H27N3O2S/c1-3-20-7-4-13(5-8-20)10-17(22)21-9-6-15-14(12-21)11-16(24-15)18(23)19-2/h11,13H,3-10,12H2,1-2H3,(H,19,23)
• InChIKey: KJMGMIFLKHUCJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.784585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8913096
• LogD (pH = 7.4): -0.32105422
• Log P: 1.3330978
• 摩尔折射率: 97.991 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: 1.5
• LOG S: -3.03
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4