5-[4-(1-hydroxy-3-phenylpropyl)piperidine-1-carbonyl]-2-methylphenol

• ChemBase编号: 863128
• 分子式: C22H27NO3
• 平均质量: 353.45468
• 单一同位素质量: 353.19909373
• SMILES: C(=O)(N1CCC(CC1)C(CCc1ccccc1)O)c1cc(c(cc1)C)O
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1ccc(c(c1)O)C)CCc1ccccc1
• InChI: InChI=1S/C22H27NO3/c1-16-7-9-19(15-21(16)25)22(26)23-13-11-18(12-14-23)20(24)10-8-17-5-3-2-4-6-17/h2-7,9,15,18,20,24-25H,8,10-14H2,1H3
• InChIKey: GRHXYXFCVGHTBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1-hydroxy-3-phenylpropyl)piperidine-1-carbonyl]-2-methylphenol
• IUPAC传统名: 5-[4-(1-hydroxy-3-phenylpropyl)piperidine-1-carbonyl]-2-methylphenol
• 别名: 5-{[4-(1-hydroxy-3-phenylpropyl)-1-piperidinyl]carbonyl}-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.197868
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.777138
• LogD (pH = 7.4): 3.7704043
• Log P: 3.7772248
• 摩尔折射率: 104.133 cm^3
• 极化性: 39.66993 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