3-[4-(1-hydroxy-3-phenylpropyl)piperidine-1-carbonyl]-2-methylphenol

• ChemBase编号: 651278
• 分子式: C22H27NO3
• 平均质量: 353.45468
• 单一同位素质量: 353.19909373
• SMILES: C(=O)(c1c(c(O)ccc1)C)N1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1cccc(c1C)O)CCc1ccccc1
• InChI: InChI=1S/C22H27NO3/c1-16-19(8-5-9-20(16)24)22(26)23-14-12-18(13-15-23)21(25)11-10-17-6-3-2-4-7-17/h2-9,18,21,24-25H,10-15H2,1H3
• InChIKey: SLHOUBNYZNUFLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-hydroxy-3-phenylpropyl)piperidine-1-carbonyl]-2-methylphenol
• IUPAC传统名: 3-[4-(1-hydroxy-3-phenylpropyl)piperidine-1-carbonyl]-2-methylphenol
• 别名: 3-{[4-(1-hydroxy-3-phenylpropyl)-1-piperidinyl]carbonyl}-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.277447
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7771525
• LogD (pH = 7.4): 3.7715383
• Log P: 3.7772248
• 摩尔折射率: 104.133 cm^3
• 极化性: 39.670876 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 2.79
• LOG S: -3.58
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5