5-phenyl-4-{1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 408468
• 分子式: C27H27F3N4O
• 平均质量: 480.5246896
• 单一同位素质量: 480.21369616
• SMILES: n1c(C(F)(F)F)ncc(c1C1CCN(C(=O)c2ccc(N3CCCC3)cc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCC1)N1CCC(CC1)c1nc(ncc1c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C27H27F3N4O/c28-27(29,30)26-31-18-23(19-6-2-1-3-7-19)24(32-26)20-12-16-34(17-13-20)25(35)21-8-10-22(11-9-21)33-14-4-5-15-33/h1-3,6-11,18,20H,4-5,12-17H2
• InChIKey: XBAAIWWBEVOXOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-4-{1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 5-phenyl-4-{1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}-2-(trifluoromethyl)pyrimidine
• 别名: 5-phenyl-4-{1-[4-(1-pyrrolidinyl)benzoyl]-4-piperidinyl}-2-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.515879
• LogD (pH = 7.4): 5.5214124
• Log P: 5.5214834
• 摩尔折射率: 130.7222 cm^3
• 极化性: 49.102585 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.4
• LOG S: -8.57
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4