1-(2,2-difluorocyclopropanecarbonyl)-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 556737
• 分子式: C17H18F3NO4
• 平均质量: 357.3243296
• 单一同位素质量: 357.11879272
• SMILES: C1(C(C1)(F)F)C(=O)N1CCC(Oc2c(ccc(c2)C)F)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)C1CC1(F)F)Oc1cc(C)ccc1F
• InChI: InChI=1S/C17H18F3NO4/c1-10-2-3-12(18)13(8-10)25-16(15(23)24)4-6-21(7-5-16)14(22)11-9-17(11,19)20/h2-3,8,11H,4-7,9H2,1H3,(H,23,24)
• InChIKey: TUFHJDPQODKLIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-difluorocyclopropanecarbonyl)-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2,2-difluorocyclopropanecarbonyl)-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(2,2-difluorocyclopropyl)carbonyl]-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8081906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38850486
• LogD (pH = 7.4): -1.1758124
• Log P: 2.0827901
• 摩尔折射率: 81.3561 cm^3
• 极化性: 30.872814 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: 1.48
• LOG S: -3.07
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4