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

• ChemBase编号: 507766
• 分子式: C17H24F3N3O3
• 平均质量: 375.3859696
• 单一同位素质量: 375.1769763
• SMILES: n1c(nc(cc1N1CCC(C(=O)O)(CC1)CCOC)C(C)C)C(F)(F)F
• Canonical SMILES: COCCC1(CCN(CC1)c1cc(nc(n1)C(F)(F)F)C(C)C)C(=O)O
• InChI: InChI=1S/C17H24F3N3O3/c1-11(2)12-10-13(22-14(21-12)17(18,19)20)23-7-4-16(5-8-23,15(24)25)6-9-26-3/h10-11H,4-9H2,1-3H3,(H,24,25)
• InChIKey: IBSWTXFYFPAUAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0217257
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5769622
• LogD (pH = 7.4): 0.89727724
• Log P: 4.0715437
• 摩尔折射率: 91.0557 cm^3
• 极化性: 33.435184 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: 1.58
• LOG S: -2.89
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7