2-(3-hydroxyphenyl)-1-[3-(2-phenylacetyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 509136
• 分子式: C21H23NO3
• 平均质量: 337.41222
• 单一同位素质量: 337.1677936
• SMILES: N1(C(=O)Cc2cc(O)ccc2)CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C21H23NO3/c23-19-10-4-8-17(12-19)14-21(25)22-11-5-9-18(15-22)20(24)13-16-6-2-1-3-7-16/h1-4,6-8,10,12,18,23H,5,9,11,13-15H2
• InChIKey: APZIOZUYSLEUDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-1-[3-(2-phenylacetyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-hydroxyphenyl)-1-[3-(2-phenylacetyl)piperidin-1-yl]ethanone
• 别名: 1-{1-[(3-hydroxyphenyl)acetyl]-3-piperidinyl}-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 9.43806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.340772
• LogD (pH = 7.4): 3.3368847
• Log P: 3.3408217
• 摩尔折射率: 97.463 cm^3
• 极化性: 37.64916 Å^3
• 极化表面积: 57.61 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: 1
• Log P: 2.52
• LOG S: -3.23
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5