3-(3-methoxypropyl)-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid

• ChemBase编号: 550848
• 分子式: C14H22F3NO4
• 平均质量: 325.3239896
• 单一同位素质量: 325.15009285
• SMILES: C1(C(=O)O)(CN(C(=O)CCC(F)(F)F)CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)CCC(F)(F)F)C(=O)O
• InChI: InChI=1S/C14H22F3NO4/c1-22-9-3-6-13(12(20)21)5-2-8-18(10-13)11(19)4-7-14(15,16)17/h2-10H2,1H3,(H,20,21)
• InChIKey: UQUFKOPWXRPYQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypropyl)-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methoxypropyl)-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid
• 别名: 3-(3-methoxypropyl)-1-(4,4,4-trifluorobutanoyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.5173335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60851294
• LogD (pH = 7.4): -1.1619663
• Log P: 1.6329474
• 摩尔折射率: 72.8813 cm^3
• 极化性: 27.736557 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.73
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 8