2-{1-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperidin-4-yl}-N-methylacetamide

• ChemBase编号: 764129
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: c1(cc(C(C)(C)C)ccc1O)CN1CCC(CC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CC1CCN(CC1)Cc1cc(ccc1O)C(C)(C)C
• InChI: InChI=1S/C19H30N2O2/c1-19(2,3)16-5-6-17(22)15(12-16)13-21-9-7-14(8-10-21)11-18(23)20-4/h5-6,12,14,22H,7-11,13H2,1-4H3,(H,20,23)
• InChIKey: WKWUKRIHCYEBAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperidin-4-yl}-N-methylacetamide
• IUPAC传统名: 2-{1-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperidin-4-yl}-N-methylacetamide
• 别名: 2-[1-(5-tert-butyl-2-hydroxybenzyl)piperidin-4-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 8.458537
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.39199153
• LogD (pH = 7.4): 1.1497005
• Log P: 2.056058
• 摩尔折射率: 94.9234 cm^3
• 极化性: 36.79885 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 2.2
• LOG S: -2.82
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5