N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 477930
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(N(CC(=O)c1ccc(cc1)O)C)C1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)C(=O)N(CC(=O)c1ccc(cc1)O)C)C
• InChI: InChI=1S/C18H26N2O3/c1-13(2)20-10-8-15(9-11-20)18(23)19(3)12-17(22)14-4-6-16(21)7-5-14/h4-7,13,15,21H,8-12H2,1-3H3
• InChIKey: ROUZCRIHWHAQJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-isopropyl-N-methylpiperidine-4-carboxamide
• 别名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-isopropyl-N-methyl-4-piperidinecarboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 7.6781616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2834667
• LogD (pH = 7.4): 0.30989307
• Log P: 0.5550888
• 摩尔折射率: 91.0356 cm^3
• 极化性: 35.087894 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.62
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5