5-phenyl-4-[1-(pyridine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 559673
• 分子式: C22H19F3N4O
• 平均质量: 412.4076696
• 单一同位素质量: 412.15109591
• SMILES: n1c(C(F)(F)F)ncc(c1C1CCN(C(=O)c2ccncc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccncc1)N1CCC(CC1)c1nc(ncc1c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C22H19F3N4O/c23-22(24,25)21-27-14-18(15-4-2-1-3-5-15)19(28-21)16-8-12-29(13-9-16)20(30)17-6-10-26-11-7-17/h1-7,10-11,14,16H,8-9,12-13H2
• InChIKey: ZUHVQECKQFHOET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-4-[1-(pyridine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 5-phenyl-4-[1-(pyridine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)pyrimidine
• 别名: 4-(1-isonicotinoyl-4-piperidinyl)-5-phenyl-2-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7073462
• LogD (pH = 7.4): 3.7102022
• Log P: 3.7102387
• 摩尔折射率: 106.5957 cm^3
• 极化性: 40.468655 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -5.75
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3