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

• ChemBase编号: 511773
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: C(=O)(c1c(c(O)ccc1)C)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1cccc(c1C)O)Cc1ccccc1
• InChI: InChI=1S/C21H25NO3/c1-15-18(8-5-9-19(15)23)21(25)22-12-10-17(11-13-22)20(24)14-16-6-3-2-4-7-16/h2-9,17,20,23-24H,10-14H2,1H3
• InChIKey: OWXONRDPRXKSAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.277446
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.332584
• LogD (pH = 7.4): 3.3269696
• Log P: 3.3326561
• 摩尔折射率: 99.532 cm^3
• 极化性: 37.826885 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.03
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4