5-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 556720
• 分子式: C20H21F3N2O2
• 平均质量: 378.3881496
• 单一同位素质量: 378.15551258
• SMILES: c1(C(=O)N2CC(CCc3cc(C(F)(F)F)ccc3)CCC2)c[nH]c(=O)cc1
• Canonical SMILES: O=c1ccc(c[nH]1)C(=O)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H21F3N2O2/c21-20(22,23)17-5-1-3-14(11-17)6-7-15-4-2-10-25(13-15)19(27)16-8-9-18(26)24-12-16/h1,3,5,8-9,11-12,15H,2,4,6-7,10,13H2,(H,24,26)
• InChIKey: YLZUAEDOMZHSCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)-1H-pyridin-2-one
• 别名: 5-[(3-{2-[3-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)carbonyl]-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.58716
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2084494
• LogD (pH = 7.4): 3.208204
• Log P: 3.2084541
• 摩尔折射率: 97.5444 cm^3
• 极化性: 35.725616 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.15
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 5