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

• ChemBase编号: 574019
• 分子式: C20H29NO3
• 平均质量: 331.44916
• 单一同位素质量: 331.21474379
• SMILES: N1(C(=O)CC2CCOCC2)CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)CC1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C20H29NO3/c22-19(14-16-4-2-1-3-5-16)18-6-10-21(11-7-18)20(23)15-17-8-12-24-13-9-17/h1-5,17-19,22H,6-15H2
• InChIKey: HZCQVTMLHUMOHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(oxan-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone
• 别名: 2-phenyl-1-[1-(tetrahydro-2H-pyran-4-ylacetyl)-4-piperidinyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.834475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8782321
• LogD (pH = 7.4): 1.8782328
• Log P: 1.8782328
• 摩尔折射率: 95.1652 cm^3
• 极化性: 37.093452 Å^3
• 极化表面积: 49.77 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: 0.64
• LOG S: -3.73
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5