2-{1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]piperidin-4-yl}-N-methylacetamide

• ChemBase编号: 653354
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: c1(c(c(cc(c1C(=O)C)C)C)CN1CCC(CC(=O)NC)CC1)C
• Canonical SMILES: CNC(=O)CC1CCN(CC1)Cc1c(C)cc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C20H30N2O2/c1-13-10-14(2)20(16(4)23)15(3)18(13)12-22-8-6-17(7-9-22)11-19(24)21-5/h10,17H,6-9,11-12H2,1-5H3,(H,21,24)
• InChIKey: BSXGIILPJBAOHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]piperidin-4-yl}-N-methylacetamide
• IUPAC传统名: 2-{1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]piperidin-4-yl}-N-methylacetamide
• 别名: 2-[1-(3-acetyl-2,4,6-trimethylbenzyl)piperidin-4-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.69554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13615225
• LogD (pH = 7.4): 1.9078779
• Log P: 2.6909997
• 摩尔折射率: 99.803 cm^3
• 极化性: 37.936333 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.08
• LOG S: -3.39
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5