3-(3-methoxypropyl)-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid

• ChemBase编号: 355964
• 分子式: C18H22F3NO4
• 平均质量: 373.3667896
• 单一同位素质量: 373.15009285
• SMILES: C(=O)(N1CC(C(=O)O)(CCC1)CCCOC)c1c(C(F)(F)F)cccc1
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)c1ccccc1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C18H22F3NO4/c1-26-11-5-9-17(16(24)25)8-4-10-22(12-17)15(23)13-6-2-3-7-14(13)18(19,20)21/h2-3,6-7H,4-5,8-12H2,1H3,(H,24,25)
• InChIKey: NSYFXBCLYQZKMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypropyl)-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methoxypropyl)-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
• 别名: 3-(3-methoxypropyl)-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.328566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8318475
• LogD (pH = 7.4): 0.08769069
• Log P: 3.0297043
• 摩尔折射率: 89.5143 cm^3
• 极化性: 33.284637 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.5
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7