N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]-2-(piperidin-4-yl)acetamide

• ChemBase编号: 750135
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C(=O)(NC(Cc1ccc(cc1)O)(C)C)CC1CCNCC1
• Canonical SMILES: O=C(NC(Cc1ccc(cc1)O)(C)C)CC1CCNCC1
• InChI: InChI=1S/C17H26N2O2/c1-17(2,12-14-3-5-15(20)6-4-14)19-16(21)11-13-7-9-18-10-8-13/h3-6,13,18,20H,7-12H2,1-2H3,(H,19,21)
• InChIKey: YCDFMIHCRIXJLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]-2-(piperidin-4-yl)acetamide
• IUPAC传统名: N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]-2-(piperidin-4-yl)acetamide
• 别名: N-[2-(4-hydroxyphenyl)-1,1-dimethylethyl]-2-piperidin-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 9.396438
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.3244317
• LogD (pH = 7.4): -0.5924591
• Log P: 1.0451846
• 摩尔折射率: 84.7748 cm^3
• 极化性: 33.194866 Å^3
• 极化表面积: 61.36 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: 3
• Log P: 1.56
• LOG S: -2.07
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5