4-(4-methylphenoxy)-1-(2-phenylethyl)piperidine-4-carboxylic acid

• ChemBase编号: 524968
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: C1(C(=O)O)(Oc2ccc(cc2)C)CCN(CC1)CCc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)OC1(CCN(CC1)CCc1ccccc1)C(=O)O
• InChI: InChI=1S/C21H25NO3/c1-17-7-9-19(10-8-17)25-21(20(23)24)12-15-22(16-13-21)14-11-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3,(H,23,24)
• InChIKey: DMGFMEWAKODWOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenoxy)-1-(2-phenylethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylphenoxy)-1-(2-phenylethyl)piperidine-4-carboxylic acid
• 别名: 4-(4-methylphenoxy)-1-(2-phenylethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4972346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3415892
• LogD (pH = 7.4): 1.3371538
• Log P: 1.3438001
• 摩尔折射率: 98.5055 cm^3
• 极化性: 38.328617 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.39
• LOG S: -7.49
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6