1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-phenylethan-1-one

• ChemBase编号: 418631
• 分子式: C21H25NO2
• 平均质量: 323.4287
• 单一同位素质量: 323.18852905
• SMILES: N1(C(=O)Cc2ccccc2)CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C21H25NO2/c23-20(15-17-7-3-1-4-8-17)19-11-13-22(14-12-19)21(24)16-18-9-5-2-6-10-18/h1-10,19-20,23H,11-16H2
• InChIKey: IZJQHOPDHSXHPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-phenylethanone
• 别名: 2-phenyl-1-[1-(phenylacetyl)-4-piperidinyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.834475
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1029654
• LogD (pH = 7.4): 3.1029654
• Log P: 3.1029654
• 摩尔折射率: 96.5613 cm^3
• 极化性: 37.5315 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.26
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5