4-(3-fluorophenoxy)-1-[5-(propan-2-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid

• ChemBase编号: 789088
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c1(c(C(C)C)cncn1)N1CCC(C(=O)O)(Oc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)c1ncncc1C(C)C)C(=O)O
• InChI: InChI=1S/C19H22FN3O3/c1-13(2)16-11-21-12-22-17(16)23-8-6-19(7-9-23,18(24)25)26-15-5-3-4-14(20)10-15/h3-5,10-13H,6-9H2,1-2H3,(H,24,25)
• InChIKey: IZPZOUPZWCFSEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorophenoxy)-1-[5-(propan-2-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-fluorophenoxy)-1-(5-isopropylpyrimidin-4-yl)piperidine-4-carboxylic acid
• 别名: 4-(3-fluorophenoxy)-1-(5-isopropylpyrimidin-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5067382
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6149533
• LogD (pH = 7.4): 0.20997274
• Log P: 2.111346
• 摩尔折射率: 95.9802 cm^3
• 极化性: 35.944447 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.96
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5