N-ethyl-3-methyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 860370
• 分子式: C20H33N3OS
• 平均质量: 363.56052
• 单一同位素质量: 363.23443369
• SMILES: c1(C(=O)N(CC2CCN(C3CCN(CC3)C)CC2)CC)c(ccs1)C
• Canonical SMILES: CCN(C(=O)c1sccc1C)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C20H33N3OS/c1-4-22(20(24)19-16(2)9-14-25-19)15-17-5-12-23(13-6-17)18-7-10-21(3)11-8-18/h9,14,17-18H,4-8,10-13,15H2,1-3H3
• InChIKey: MVTJQUYTGNJRFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-methyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: N-ethyl-3-methyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}thiophene-2-carboxamide
• 别名: N-ethyl-3-methyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.516204
• LogD (pH = 7.4): -0.18976425
• Log P: 2.568562
• 摩尔折射率: 107.3297 cm^3
• 极化性: 40.961494 Å^3
• 极化表面积: 26.79 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: 1.72
• LOG S: -1.79
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4