1-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetyl)piperidine-4-carboxylic acid

• ChemBase编号: 232870
• 分子式: C14H14ClF3N2O3S
• 平均质量: 382.7857696
• 单一同位素质量: 382.03657566
• SMILES: C(c1cc(c(nc1)SCC(=O)N1CCC(C(=O)O)CC1)Cl)(F)(F)F
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)CSc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C14H14ClF3N2O3S/c15-10-5-9(14(16,17)18)6-19-12(10)24-7-11(21)20-3-1-8(2-4-20)13(22)23/h5-6,8H,1-4,7H2,(H,22,23)
• InChIKey: LXFSHIWOBZKOAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetyl)piperidine-4-carboxylic acid
• 别名: 1-({[3-chloro-5-(trifluoromethyl)pyridin-2-yl]thio}acetyl)piperidine-4-carboxylic acid

登记号

• MDL号: MFCD04631456
• PubChem SID: 164288780
• PubChem CID: 2392925

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 3.6921873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5330723
• LogD (pH = 7.4): -0.9686523
• Log P: 2.3403108
• 摩尔折射率: 83.9817 cm^3
• 极化性: 31.549421 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5

分子性质

理化性质

• 疏水性(logP): 1.952

产品相关信息

• 纯度: 95%