3-(2-methoxyethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid

• ChemBase编号: 676682
• 分子式: C14H18F3N3O3
• 平均质量: 333.3062296
• 单一同位素质量: 333.13002611
• SMILES: c1(nc(C(F)(F)F)ccn1)N1CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)c1nccc(n1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C14H18F3N3O3/c1-23-8-5-13(11(21)22)4-2-7-20(9-13)12-18-6-3-10(19-12)14(15,16)17/h3,6H,2,4-5,7-9H2,1H3,(H,21,22)
• InChIKey: YHRHRSCKMIRYNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(2-methoxyethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
• 别名: 3-(2-methoxyethyl)-1-[4-(trifluoromethyl)-2-pyrimidinyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.017966
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0146347
• LogD (pH = 7.4): -0.6294676
• Log P: 2.3528988
• 摩尔折射率: 76.7084 cm^3
• 极化性: 28.095789 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.16
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6