5-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}-2-(3-methylphenyl)pyrimidine

• ChemBase编号: 402699
• 分子式: C24H23F2N3O
• 平均质量: 407.4557264
• 单一同位素质量: 407.18091881
• SMILES: c1(C(=O)C2CN(Cc3cnc(nc3)c3cc(ccc3)C)CCC2)c(ccc(c1)F)F
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1CCCC(C1)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C24H23F2N3O/c1-16-4-2-5-18(10-16)24-27-12-17(13-28-24)14-29-9-3-6-19(15-29)23(30)21-11-20(25)7-8-22(21)26/h2,4-5,7-8,10-13,19H,3,6,9,14-15H2,1H3
• InChIKey: IFSOIESKACBNEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}-2-(3-methylphenyl)pyrimidine
• IUPAC传统名: 5-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}-2-(3-methylphenyl)pyrimidine
• 别名: (2,5-difluorophenyl)(1-{[2-(3-methylphenyl)-5-pyrimidinyl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.429757
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4915857
• LogD (pH = 7.4): 4.8259063
• Log P: 4.9591885
• 摩尔折射率: 124.1951 cm^3
• 极化性: 43.214527 Å^3
• 极化表面积: 46.09 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: 4.21
• LOG S: -5.02
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5