3-propyl-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidine-3-carboxylic acid

• ChemBase编号: 678858
• 分子式: C16H21F3N2O2
• 平均质量: 330.3453496
• 单一同位素质量: 330.15551258
• SMILES: C1(C(=O)O)(CN(Cc2cnc(C(F)(F)F)cc2)CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)Cc1ccc(nc1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C16H21F3N2O2/c1-2-6-15(14(22)23)7-3-8-21(11-15)10-12-4-5-13(20-9-12)16(17,18)19/h4-5,9H,2-3,6-8,10-11H2,1H3,(H,22,23)
• InChIKey: PDHJIEBBAHLPET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-propyl-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidine-3-carboxylic acid
• IUPAC传统名: 3-propyl-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidine-3-carboxylic acid
• 别名: 3-propyl-1-{[6-(trifluoromethyl)-3-pyridinyl]methyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2045312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9032735
• LogD (pH = 7.4): 0.8977938
• Log P: 0.9043153
• 摩尔折射率: 79.9764 cm^3
• 极化性: 30.278273 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -6.17
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6