1-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 578748
• 分子式: C18H21F3N4O2
• 平均质量: 382.3801496
• 单一同位素质量: 382.16166059
• SMILES: c1(c(=O)n(CC(=O)N2C(CCn3nccc3)CCCC2)ccc1)C(F)(F)F
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O2/c19-18(20,21)15-6-3-9-23(17(15)27)13-16(26)25-11-2-1-5-14(25)7-12-24-10-4-8-22-24/h3-4,6,8-10,14H,1-2,5,7,11-13H2
• InChIKey: QUKYFVBTLDKYHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(2-oxo-2-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-3-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.2606
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3184463
• LogD (pH = 7.4): 1.3185805
• Log P: 1.3185823
• 摩尔折射率: 105.6018 cm^3
• 极化性: 34.593525 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.64
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 6