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

• ChemBase编号: 383859
• 分子式: C21H33N3O2S
• 平均质量: 391.57062
• 单一同位素质量: 391.22934831
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N(CC1CCN(C2CCN(CC2)C)CC1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(s1)C(=O)C)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C21H33N3O2S/c1-4-23(21(26)20-6-5-19(27-20)16(2)25)15-17-7-13-24(14-8-17)18-9-11-22(3)12-10-18/h5-6,17-18H,4,7-15H2,1-3H3
• InChIKey: DAYQMWYPHGTXQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}thiophene-2-carboxamide
• 别名: 5-acetyl-N-ethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.686927
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3395386
• LogD (pH = 7.4): -1.0130987
• Log P: 1.7452275
• 摩尔折射率: 112.4754 cm^3
• 极化性: 42.961147 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.87
• LOG S: -1.42
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5