2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide

• ChemBase编号: 681492
• 分子式: C19H26F3N5O2
• 平均质量: 413.4372496
• 单一同位素质量: 413.20385976
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nc(C(F)(F)F)cc(n1)C)C1CCCC1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C19H26F3N5O2/c1-12-10-15(19(20,21)22)26-16(25-12)6-7-23-17(28)11-14-18(29)24-8-9-27(14)13-4-2-3-5-13/h10,13-14H,2-9,11H2,1H3,(H,23,28)(H,24,29)
• InChIKey: JJLIIDLDIDSEJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.527046
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5342417
• LogD (pH = 7.4): 1.1251397
• Log P: 1.5059673
• 摩尔折射率: 100.1642 cm^3
• 极化性: 37.921333 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.31
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6