1-(furan-2-ylmethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 321539
• 分子式: C19H20F3NO3
• 平均质量: 367.3622096
• 单一同位素质量: 367.13952817
• SMILES: C(c1c(CC2(C(=O)O)CCN(Cc3occc3)CC2)cccc1)(F)(F)F
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccco1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H20F3NO3/c20-19(21,22)16-6-2-1-4-14(16)12-18(17(24)25)7-9-23(10-8-18)13-15-5-3-11-26-15/h1-6,11H,7-10,12-13H2,(H,24,25)
• InChIKey: BIOCIDWOSOFLIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-(furan-2-ylmethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylic acid
• 别名: 1-(2-furylmethyl)-4-[2-(trifluoromethyl)benzyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.345675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3196696
• LogD (pH = 7.4): 1.3273764
• Log P: 1.3368095
• 摩尔折射率: 90.5442 cm^3
• 极化性: 33.928738 Å^3
• 极化表面积: 53.68 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: 3.66
• LOG S: -7.07
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 6