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

• ChemBase编号: 750884
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CCC(C(=O)O)(Oc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)c1cc(nc(n1)C)C(C)C)C(=O)O
• InChI: InChI=1S/C20H24FN3O3/c1-13(2)17-12-18(23-14(3)22-17)24-9-7-20(8-10-24,19(25)26)27-16-6-4-5-15(21)11-16/h4-6,11-13H,7-10H2,1-3H3,(H,25,26)
• InChIKey: NVBUKLYGDAHWTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3557923
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6186619
• LogD (pH = 7.4): 0.99007463
• Log P: 1.639074
• 摩尔折射率: 100.2067 cm^3
• 极化性: 37.70044 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: 3.25
• LOG S: -4.3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5