4-(2-fluorophenoxy)-1-(2-propoxypropanoyl)piperidine-4-carboxylic acid

• ChemBase编号: 518748
• 分子式: C18H24FNO5
• 平均质量: 353.3852632
• 单一同位素质量: 353.16385109
• SMILES: C1(C(=O)O)(Oc2c(F)cccc2)CCN(C(=O)C(OCCC)C)CC1
• Canonical SMILES: CCCOC(C(=O)N1CCC(CC1)(Oc1ccccc1F)C(=O)O)C
• InChI: InChI=1S/C18H24FNO5/c1-3-12-24-13(2)16(21)20-10-8-18(9-11-20,17(22)23)25-15-7-5-4-6-14(15)19/h4-7,13H,3,8-12H2,1-2H3,(H,22,23)
• InChIKey: SUEDYUPPLSWOAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5970812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29390714
• LogD (pH = 7.4): -1.1519754
• Log P: 2.1920805
• 摩尔折射率: 88.8042 cm^3
• 极化性: 34.55943 Å^3
• 极化表面积: 76.07 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: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.03
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 7