1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4-phenylpiperidin-4-ol

• ChemBase编号: 450505
• 分子式: C22H25NO3
• 平均质量: 351.4388
• 单一同位素质量: 351.18344367
• SMILES: C(=O)(N1CCC(CC1)(c1ccccc1)O)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C22H25NO3/c1-17(2)16-26-20-10-6-7-18(15-20)21(24)23-13-11-22(25,12-14-23)19-8-4-3-5-9-19/h3-10,15,25H,1,11-14,16H2,2H3
• InChIKey: FUQCTMDMXCTHQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4-phenylpiperidin-4-ol
• IUPAC传统名: 1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4-phenylpiperidin-4-ol
• 别名: 1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4-phenylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.997433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0544794
• LogD (pH = 7.4): 3.0544794
• Log P: 3.0544796
• 摩尔折射率: 103.0642 cm^3
• 极化性: 39.65041 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: 2.96
• LOG S: -4.29
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5