5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 705644
• 分子式: C22H24F3N5O2
• 平均质量: 447.4534696
• 单一同位素质量: 447.18820969
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(c3ncccn3)CC2)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C22H24F3N5O2/c23-22(24,25)18-4-1-3-16(13-18)14-30-15-17(5-6-19(30)31)20(32)28-9-11-29(12-10-28)21-26-7-2-8-27-21/h1-4,7-8,13,17H,5-6,9-12,14-15H2
• InChIKey: IQFFUQNMOZDEEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• 别名: 5-{[4-(2-pyrimidinyl)-1-piperazinyl]carbonyl}-1-[3-(trifluoromethyl)benzyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.201414
• LogD (pH = 7.4): 2.2035072
• Log P: 2.203534
• 摩尔折射率: 113.2023 cm^3
• 极化性: 41.62062 Å^3
• 极化表面积: 69.64 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: 1.09
• LOG S: -3.85
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4