4-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine

• ChemBase编号: 819972
• 分子式: C25H24FN3O2
• 平均质量: 417.4753632
• 单一同位素质量: 417.18525524
• SMILES: N1(C(=O)C2Oc3c(C2)cccc3)CC(c2c(cnc(n2)C)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)C(=O)C1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C25H24FN3O2/c1-16-27-14-21(17-8-10-20(26)11-9-17)24(28-16)19-6-4-12-29(15-19)25(30)23-13-18-5-2-3-7-22(18)31-23/h2-3,5,7-11,14,19,23H,4,6,12-13,15H2,1H3
• InChIKey: FUOAPCGDNKHDFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine
• IUPAC传统名: 4-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine
• 别名: 4-[1-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-3-piperidinyl]-5-(4-fluorophenyl)-2-methylpyrimidine

理论计算性质

JChem

• Acid pKa: 15.688926
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1371875
• LogD (pH = 7.4): 4.1373143
• Log P: 4.137316
• 摩尔折射率: 116.1513 cm^3
• 极化性: 45.64967 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.39
• LOG S: -5.65
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3