2-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-5-ethylpyrimidine

• ChemBase编号: 396746
• 分子式: C18H19F2N3O
• 平均质量: 331.3597664
• 单一同位素质量: 331.14961868
• SMILES: c1(N2CC(C(=O)c3c(ccc(c3)F)F)CCC2)ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)N1CCCC(C1)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C18H19F2N3O/c1-2-12-9-21-18(22-10-12)23-7-3-4-13(11-23)17(24)15-8-14(19)5-6-16(15)20/h5-6,8-10,13H,2-4,7,11H2,1H3
• InChIKey: KRSNJYXRAFYMBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-5-ethylpyrimidine
• IUPAC传统名: 2-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-5-ethylpyrimidine
• 别名: (2,5-difluorophenyl)[1-(5-ethylpyrimidin-2-yl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 15.18367
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0620437
• LogD (pH = 7.4): 4.0632014
• Log P: 4.063216
• 摩尔折射率: 89.2169 cm^3
• 极化性: 32.629925 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.85
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4