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

• ChemBase编号: 818401
• 分子式: C20H33N3OS
• 平均质量: 363.56052
• 单一同位素质量: 363.23443369
• SMILES: C(=O)(N(CC1CCN(C2CCN(CC2)C)CC1)CC)Cc1cscc1
• Canonical SMILES: CCN(C(=O)Cc1cscc1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C20H33N3OS/c1-3-22(20(24)14-18-8-13-25-16-18)15-17-4-11-23(12-5-17)19-6-9-21(2)10-7-19/h8,13,16-17,19H,3-7,9-12,14-15H2,1-2H3
• InChIKey: MGOROFFUJDDCBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.1818998
• LogD (pH = 7.4): -0.85545975
• Log P: 1.9028665
• 摩尔折射率: 106.5558 cm^3
• 极化性: 41.24378 Å^3

Provided by Chembridge

• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 1.45
• LOG S: -1.71