1-(2,2-difluorocyclopropanecarbonyl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 646522
• 分子式: C16H16F3NO4
• 平均质量: 343.2977496
• 单一同位素质量: 343.10314266
• SMILES: C1(C(C1)(F)F)C(=O)N1CCC(C(=O)O)(Oc2c(F)cccc2)CC1
• Canonical SMILES: O=C(C1CC1(F)F)N1CCC(CC1)(Oc1ccccc1F)C(=O)O
• InChI: InChI=1S/C16H16F3NO4/c17-11-3-1-2-4-12(11)24-15(14(22)23)5-7-20(8-6-15)13(21)10-9-16(10,18)19/h1-4,10H,5-9H2,(H,22,23)
• InChIKey: WRDVWPUNBJKPQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-difluorocyclopropanecarbonyl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2,2-difluorocyclopropanecarbonyl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(2,2-difluorocyclopropyl)carbonyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.705721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22391114
• LogD (pH = 7.4): -1.7337912
• Log P: 1.5693687
• 摩尔折射率: 76.3149 cm^3
• 极化性: 29.139147 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.57
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4