N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide

• ChemBase编号: 1256
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: OC(CN1CCC(N(c2ccccc2)C(=O)CC)CC1)c1ccccc1
• Canonical SMILES: CCC(=O)N(c1ccccc1)C1CCN(CC1)CC(c1ccccc1)O
• InChI: InChI=1S/C22H28N2O2/c1-2-22(26)24(19-11-7-4-8-12-19)20-13-15-23(16-14-20)17-21(25)18-9-5-3-6-10-18/h3-12,20-21,25H,2,13-17H2,1H3
• InChIKey: JEFVHLMGRUJLET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide
• IUPAC传统名: betahydroxyfentanyl; β-hydroxyfentanyl
• 别名: Beta-hydroxyfentanyl; N-[1-(2-Hydroxy-2-phenyl-ethyl)-piperidin-4-yl]-N-phenyl-propionamide

登记号

• CAS号: 78995-10-5
• PubChem SID: 160964716; 46505363
• PubChem CID: 62278

理论计算性质

JChem

• Acid pKa: 14.111604
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19146234
• LogD (pH = 7.4): 1.9639229
• Log P: 2.8965025
• 摩尔折射率: 104.69 cm^3
• 极化性: 40.963505 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.96
• LOG S: -3.49
• 溶解度: 1.14e-01 g/l

分子性质

产品相关信息

• 纯度: 98%

详细说明

DrugBank - DB01453

Drug information: illicit; experimental