5-acetyl-N-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]thiophene-3-carboxamide

• ChemBase编号: 456429
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: c1(C(=O)N(CCN2CCC(CC2)C)C)cc(sc1)C(=O)C
• Canonical SMILES: CC1CCN(CC1)CCN(C(=O)c1csc(c1)C(=O)C)C
• InChI: InChI=1S/C16H24N2O2S/c1-12-4-6-18(7-5-12)9-8-17(3)16(20)14-10-15(13(2)19)21-11-14/h10-12H,4-9H2,1-3H3
• InChIKey: CMOXUHKWBPIQGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]thiophene-3-carboxamide
• 别名: 5-acetyl-N-methyl-N-[2-(4-methyl-1-piperidinyl)ethyl]-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.763675
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2413798
• LogD (pH = 7.4): 1.4508702
• Log P: 1.8977969
• 摩尔折射率: 86.9322 cm^3
• 极化性: 32.957947 Å^3
• 极化表面积: 40.62 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: 2.27
• LOG S: -2.11
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5