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

• ChemBase编号: 389322
• 分子式: C21H24FNO3
• 平均质量: 357.4185632
• 单一同位素质量: 357.17402185
• SMILES: C1(C(=O)O)(Oc2cc(F)ccc2)CCN(CC1)CCCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)CCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C21H24FNO3/c22-18-9-4-10-19(16-18)26-21(20(24)25)11-14-23(15-12-21)13-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-10,16H,5,8,11-15H2,(H,24,25)
• InChIKey: RFRQLQCKAIGUDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2828462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4162558
• LogD (pH = 7.4): 1.4127082
• Log P: 1.4175862
• 摩尔折射率: 98.2817 cm^3
• 极化性: 38.062393 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: 4.58
• LOG S: -7.79
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7