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

• ChemBase编号: 558021
• 分子式: C21H38N4O2
• 平均质量: 378.55202
• 单一同位素质量: 378.29947648
• SMILES: N1(C(=O)CCCC1)CC(=O)N(CC1CCN(C2CCN(CC2)C)CC1)CC
• Canonical SMILES: CCN(C(=O)CN1CCCCC1=O)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C21H38N4O2/c1-3-23(21(27)17-25-11-5-4-6-20(25)26)16-18-7-14-24(15-8-18)19-9-12-22(2)13-10-19/h18-19H,3-17H2,1-2H3
• InChIKey: DMTOMQQMFNFHMP-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-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-ethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-2-(2-oxo-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.47932
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.0067167
• LogD (pH = 7.4): -2.680277
• Log P: 0.07804921
• 摩尔折射率: 109.9246 cm^3
• 极化性: 42.69072 Å^3
• 极化表面积: 47.1 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: 0.91
• LOG S: 0.15
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5