4-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-6-(propan-2-yl)pyrimidine

• ChemBase编号: 696589
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1(N2CC(C(=O)c3cc(c(cc3)OC)F)CCC2)cc(ncn1)C(C)C
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)c1ncnc(c1)C(C)C
• InChI: InChI=1S/C20H24FN3O2/c1-13(2)17-10-19(23-12-22-17)24-8-4-5-15(11-24)20(25)14-6-7-18(26-3)16(21)9-14/h6-7,9-10,12-13,15H,4-5,8,11H2,1-3H3
• InChIKey: QGZARNHAFNEYIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-6-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-6-isopropylpyrimidine
• 别名: (3-fluoro-4-methoxyphenyl)[1-(6-isopropylpyrimidin-4-yl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 16.225708
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.602758
• LogD (pH = 7.4): 4.0837593
• Log P: 4.095417
• 摩尔折射率: 99.9819 cm^3
• 极化性: 37.276592 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.72
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5