N-[3-(4-fluorophenyl)phenyl]-1-(6-methylpyrimidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 325257
• 分子式: C23H23FN4O
• 平均质量: 390.4533232
• 单一同位素质量: 390.1855896
• SMILES: N1(c2cc(ncn2)C)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1ncnc(c1)C)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C23H23FN4O/c1-16-12-22(26-15-25-16)28-11-3-5-19(14-28)23(29)27-21-6-2-4-18(13-21)17-7-9-20(24)10-8-17/h2,4,6-10,12-13,15,19H,3,5,11,14H2,1H3,(H,27,29)
• InChIKey: QXZQQUSZUCTPDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)phenyl]-1-(6-methylpyrimidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)phenyl]-1-(6-methylpyrimidin-4-yl)piperidine-3-carboxamide
• 别名: N-(4'-fluorobiphenyl-3-yl)-1-(6-methylpyrimidin-4-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.835118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.75943
• LogD (pH = 7.4): 4.321439
• Log P: 4.3368545
• 摩尔折射率: 113.9137 cm^3
• 极化性: 43.13987 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 3.55
• LOG S: -5.08
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4