1-(oxolan-3-ylmethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 841016
• 分子式: C19H24F3NO3
• 平均质量: 371.3939696
• 单一同位素质量: 371.17082829
• SMILES: C(c1c(CC2(C(=O)O)CCN(CC3COCC3)CC2)cccc1)(F)(F)F
• Canonical SMILES: OC(=O)C1(CCN(CC1)CC1COCC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H24F3NO3/c20-19(21,22)16-4-2-1-3-15(16)11-18(17(24)25)6-8-23(9-7-18)12-14-5-10-26-13-14/h1-4,14H,5-13H2,(H,24,25)
• InChIKey: XBOPDWMJHGZPSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0752726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5504908
• LogD (pH = 7.4): 0.5629026
• Log P: 0.5630658
• 摩尔折射率: 92.1344 cm^3
• 极化性: 34.794918 Å^3
• 极化表面积: 49.77 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: 3.06
• LOG S: -6.59
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6