N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-2-[1-(propan-2-yl)piperidin-4-yl]acetamide

• ChemBase编号: 581444
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C(=O)(N(CC(=O)c1ccc(cc1)O)C)CC1CCN(CC1)C(C)C
• Canonical SMILES: Oc1ccc(cc1)C(=O)CN(C(=O)CC1CCN(CC1)C(C)C)C
• InChI: InChI=1S/C19H28N2O3/c1-14(2)21-10-8-15(9-11-21)12-19(24)20(3)13-18(23)16-4-6-17(22)7-5-16/h4-7,14-15,22H,8-13H2,1-3H3
• InChIKey: RLENYNOXDINBPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-2-(1-isopropylpiperidin-4-yl)-N-methylacetamide
• 别名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-2-(1-isopropyl-4-piperidinyl)-N-methylacetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 7.6779532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.093801
• LogD (pH = 7.4): 0.4997926
• Log P: 0.7447446
• 摩尔折射率: 95.6107 cm^3
• 极化性: 36.92858 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.96
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6