2-[2-(butan-2-yl)phenoxy]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methylacetamide

• ChemBase编号: 559310
• 分子式: C22H36N2O3
• 平均质量: 376.53284
• 单一同位素质量: 376.27259302
• SMILES: C(=O)(N(CC1CCN(CC1)CCOC)C)COc1c(C(CC)C)cccc1
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)COc1ccccc1C(CC)C)C
• InChI: InChI=1S/C22H36N2O3/c1-5-18(2)20-8-6-7-9-21(20)27-17-22(25)23(3)16-19-10-12-24(13-11-19)14-15-26-4/h6-9,18-19H,5,10-17H2,1-4H3
• InChIKey: CQYXEIRJTMYYMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(butan-2-yl)phenoxy]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methylacetamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-2-[2-(sec-butyl)phenoxy]acetamide
• 别名: 2-(2-sec-butylphenoxy)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.614843
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.041787546
• LogD (pH = 7.4): 1.6229306
• Log P: 3.0639765
• 摩尔折射率: 110.3258 cm^3
• 极化性: 43.091152 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.85
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 10