4-(4-fluoro-2-methylphenoxy)-1-(2-methoxyacetyl)piperidine-4-carboxylic acid

• ChemBase编号: 333002
• 分子式: C16H20FNO5
• 平均质量: 325.3321032
• 单一同位素质量: 325.13255097
• SMILES: C1(Oc2c(cc(cc2)F)C)(C(=O)O)CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)(Oc1ccc(cc1C)F)C(=O)O
• InChI: InChI=1S/C16H20FNO5/c1-11-9-12(17)3-4-13(11)23-16(15(20)21)5-7-18(8-6-16)14(19)10-22-2/h3-4,9H,5-8,10H2,1-2H3,(H,20,21)
• InChIKey: BRBUNTCLKIHUJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.681445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5593245
• LogD (pH = 7.4): -2.0554466
• Log P: 1.2574073
• 摩尔折射率: 80.0789 cm^3
• 极化性: 30.840897 Å^3
• 极化表面积: 76.07 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: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.12
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5