2-ethoxy-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 615235
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: N(C(=O)COCC)(Cc1ccncc1)CC1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CCOCC(=O)N(Cc1ccncc1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C22H36N4O2/c1-3-28-18-22(27)26(16-19-4-10-23-11-5-19)17-20-6-14-25(15-7-20)21-8-12-24(2)13-9-21/h4-5,10-11,20-21H,3,6-9,12-18H2,1-2H3
• InChIKey: YUNFRQSXSPJJJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-ethoxy-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-ethoxy-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.77789
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.5736055
• LogD (pH = 7.4): -2.1391819
• Log P: 0.6207639
• 摩尔折射率: 113.6372 cm^3
• 极化性: 44.22932 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -1.92
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8