2-(4-acetylphenoxy)-1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 537484
• 分子式: C24H29NO5
• 平均质量: 411.49076
• 单一同位素质量: 411.20457303
• SMILES: N1(C(=O)COc2ccc(C(=O)C)cc2)CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)COc1ccc(cc1)C(=O)C)CCOc1ccccc1
• InChI: InChI=1S/C24H29NO5/c1-19(27)20-8-10-22(11-9-20)30-16-23(28)25-14-5-12-24(17-25,18-26)13-15-29-21-6-3-2-4-7-21/h2-4,6-11,26H,5,12-18H2,1H3
• InChIKey: CQMRQZFJKNQFPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylphenoxy)-1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-acetylphenoxy)-1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]ethanone
• 别名: 1-(4-{2-[3-(hydroxymethyl)-3-(2-phenoxyethyl)-1-piperidinyl]-2-oxoethoxy}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.027541
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1462252
• LogD (pH = 7.4): 2.1462252
• Log P: 2.1462252
• 摩尔折射率: 114.2002 cm^3
• 极化性: 44.529003 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.67
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 9