1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-3-carboxylic acid

• ChemBase编号: 22060
• 分子式: C12H12ClF3N2O2
• 平均质量: 308.6840896
• 单一同位素质量: 308.05393997
• SMILES: c1(cnc(c(c1)Cl)N1CCCC(C1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)C1CCCN(C1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H12ClF3N2O2/c13-9-4-8(12(14,15)16)5-17-10(9)18-3-1-2-7(6-18)11(19)20/h4-5,7H,1-3,6H2,(H,19,20)
• InChIKey: FMUGSQNBMMNPKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-3-carboxylic acid
• 别名: 1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-3-carboxylic acid; 1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-3-piperidinecarboxylic acid

登记号

• MDL号: MFCD05664789
• PubChem SID: 160985367
• PubChem CID: 19624587

理论计算性质

• Acid pKa: 3.909389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3360984
• LogD (pH = 7.4): -0.14860196
• Log P: 2.5488946
• 摩尔折射率: 67.6496 cm^3
• 极化性: 24.718712 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 86-88°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false