4-(4-methylphenoxy)-1-(3-phenylpropyl)piperidine-4-carboxylic acid

• ChemBase编号: 476082
• 分子式: C22H27NO3
• 平均质量: 353.45468
• 单一同位素质量: 353.19909373
• SMILES: C1(C(=O)O)(Oc2ccc(cc2)C)CCN(CC1)CCCc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)OC1(CCN(CC1)CCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C22H27NO3/c1-18-9-11-20(12-10-18)26-22(21(24)25)13-16-23(17-14-22)15-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-12H,5,8,13-17H2,1H3,(H,24,25)
• InChIKey: ZPMLUXYRBNUHAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenoxy)-1-(3-phenylpropyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylphenoxy)-1-(3-phenylpropyl)piperidine-4-carboxylic acid
• 别名: 4-(4-methylphenoxy)-1-(3-phenylpropyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4892895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7858272
• LogD (pH = 7.4): 1.7844962
• Log P: 1.7880827
• 摩尔折射率: 103.1065 cm^3
• 极化性: 40.17286 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.94
• LOG S: -8.07
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7