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

• ChemBase编号: 686588
• 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)CCC
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N(CC(=O)c1ccc(cc1)O)C
• InChI: InChI=1S/C19H28N2O3/c1-3-10-21-11-8-15(9-12-21)13-19(24)20(2)14-18(23)16-4-6-17(22)7-5-16/h4-7,15,22H,3,8-14H2,1-2H3
• InChIKey: JYMDUKBSYDWKKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-2-(1-propylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-2-(1-propylpiperidin-4-yl)acetamide
• 别名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-2-(1-propyl-4-piperidinyl)acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 7.6799827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.99828523
• LogD (pH = 7.4): 0.59296113
• Log P: 0.8402874
• 摩尔折射率: 95.7159 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.11
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7