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

• ChemBase编号: 838927
• 分子式: C19H19F3N2O3
• 平均质量: 380.3609696
• 单一同位素质量: 380.13477714
• SMILES: c1(C(=O)N2CCC(Oc3cc(C(F)(F)F)ccc3)CC2)cn(c(=O)cc1)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N2O3/c1-23-12-13(5-6-17(23)25)18(26)24-9-7-15(8-10-24)27-16-4-2-3-14(11-16)19(20,21)22/h2-6,11-12,15H,7-10H2,1H3
• InChIKey: RKANFZGKPORWHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8460596
• LogD (pH = 7.4): 1.846061
• Log P: 1.846061
• 摩尔折射率: 94.5147 cm^3
• 极化性: 34.716084 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.79
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4