1-(2-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-2-oxoethyl)pyrrolidin-2-one

• ChemBase编号: 844742
• 分子式: C16H20F3N5O2
• 平均质量: 371.3575096
• 单一同位素质量: 371.15690957
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(C(=O)CN2C(=O)CCC2)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C16H20F3N5O2/c1-11-9-12(16(17,18)19)21-15(20-11)23-7-5-22(6-8-23)14(26)10-24-4-2-3-13(24)25/h9H,2-8,10H2,1H3
• InChIKey: ITGSIKDZLLLVBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• 别名: 1-(2-{4-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinyl}-2-oxoethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.45337
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.64860094
• LogD (pH = 7.4): 0.6510132
• Log P: 0.651044
• 摩尔折射率: 88.2069 cm^3
• 极化性: 32.141773 Å^3
• 极化表面积: 69.64 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: 1.32
• LOG S: -3.04
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4