3-(2-methoxyethyl)-1-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid

• ChemBase编号: 749666
• 分子式: C17H24F3N3O3
• 平均质量: 375.3859696
• 单一同位素质量: 375.1769763
• SMILES: n1c(nc(cc1N1CC(C(=O)O)(CCC1)CCOC)C(C)C)C(F)(F)F
• Canonical SMILES: COCCC1(CCCN(C1)c1cc(nc(n1)C(F)(F)F)C(C)C)C(=O)O
• InChI: InChI=1S/C17H24F3N3O3/c1-11(2)12-9-13(22-14(21-12)17(18,19)20)23-7-4-5-16(10-23,15(24)25)6-8-26-3/h9,11H,4-8,10H2,1-3H3,(H,24,25)
• InChIKey: GJCLEAPIEBPPRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.24948
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9420087
• LogD (pH = 7.4): 1.1987069
• Log P: 4.217483
• 摩尔折射率: 90.9017 cm^3
• 极化性: 33.43516 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.01
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7