1-(2-{1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 619003
• 分子式: C16H21F3N4O2
• 平均质量: 358.3587496
• 单一同位素质量: 358.16166059
• SMILES: c1(C(=O)N2C(CCN3C(=O)CCC3)CCCC2)cc(n[nH]1)C(F)(F)F
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H21F3N4O2/c17-16(18,19)13-10-12(20-21-13)15(25)23-8-2-1-4-11(23)6-9-22-7-3-5-14(22)24/h10-11H,1-9H2,(H,20,21)
• InChIKey: FJOBCTQQOJNWNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• 别名: 1-[2-(1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-2-piperidinyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 8.335613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2011385
• LogD (pH = 7.4): 1.1553298
• Log P: 1.201757
• 摩尔折射率: 85.9596 cm^3
• 极化性: 31.28109 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.18
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5