1-{2-oxo-2-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]ethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 771558
• 分子式: C17H19F3N4O2
• 平均质量: 368.3535696
• 单一同位素质量: 368.14601053
• SMILES: c1(c(=O)n(CC(=O)N2CCC(Cn3nccc3)CC2)ccc1)C(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)Cn1cccn1)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C17H19F3N4O2/c18-17(19,20)14-3-1-7-23(16(14)26)12-15(25)22-9-4-13(5-10-22)11-24-8-2-6-21-24/h1-3,6-8,13H,4-5,9-12H2
• InChIKey: PFWHCFMVLZBWAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]ethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-oxo-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethyl}-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-{2-oxo-2-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]ethyl}-3-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.294567
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8171163
• LogD (pH = 7.4): 0.81724995
• Log P: 0.8172517
• 摩尔折射率: 101.1742 cm^3
• 极化性: 32.708572 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.44
• LOG S: -3.12
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5