5-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 374491
• 分子式: C18H17F3N2O3
• 平均质量: 366.3343896
• 单一同位素质量: 366.11912707
• SMILES: c1(C(=O)N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)c[nH]c(=O)cc1
• Canonical SMILES: O=c1ccc(c[nH]1)C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O3/c19-18(20,21)14-3-1-2-13(10-14)17(26)6-8-23(9-7-17)16(25)12-4-5-15(24)22-11-12/h1-5,10-11,26H,6-9H2,(H,22,24)
• InChIKey: IWMFLIWQWCYLNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 5-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

Provided by Chembridge

• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.25

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.586964
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.936471
• LogD (pH = 7.4): 0.9362251
• Log P: 0.9364752
• 摩尔折射率: 89.8603 cm^3
• 极化性: 32.843132 Å^3
• 极化表面积: 69.64 Å^2