5-acetyl-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]thiophene-3-carboxamide

• ChemBase编号: 827571
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: c1(C(=O)N(CC2N(C)CCCC2)C)cc(sc1)C(=O)C
• Canonical SMILES: CN1CCCCC1CN(C(=O)c1csc(c1)C(=O)C)C
• InChI: InChI=1S/C15H22N2O2S/c1-11(18)14-8-12(10-20-14)15(19)17(3)9-13-6-4-5-7-16(13)2/h8,10,13H,4-7,9H2,1-3H3
• InChIKey: ADVHVSBIUUCWIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]thiophene-3-carboxamide
• 别名: 5-acetyl-N-methyl-N-[(1-methyl-2-piperidinyl)methyl]-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.763666
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3168259
• LogD (pH = 7.4): 1.3188267
• Log P: 1.6705449
• 摩尔折射率: 82.0538 cm^3
• 极化性: 31.121155 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 1.87
• LOG S: -1.13
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4