1-(1,3-thiazol-2-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 687096
• 分子式: C17H17F3N2O2S
• 平均质量: 370.3892896
• 单一同位素质量: 370.09628345
• SMILES: c1(N2CCC(C(=O)O)(Cc3c(C(F)(F)F)cccc3)CC2)nccs1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1nccs1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H17F3N2O2S/c18-17(19,20)13-4-2-1-3-12(13)11-16(14(23)24)5-8-22(9-6-16)15-21-7-10-25-15/h1-4,7,10H,5-6,8-9,11H2,(H,23,24)
• InChIKey: DWKIGIUIYHZRNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-thiazol-2-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1,3-thiazol-2-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylic acid
• 别名: 1-(1,3-thiazol-2-yl)-4-[2-(trifluoromethyl)benzyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.7635775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6715097
• LogD (pH = 7.4): 1.8987346
• Log P: 4.3697896
• 摩尔折射率: 88.7209 cm^3
• 极化性: 32.714817 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.11
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5