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

• ChemBase编号: 820819
• 分子式: C18H17F3N2O3
• 平均质量: 366.3343896
• 单一同位素质量: 366.11912707
• SMILES: c1(C(=O)N2CCC(Oc3cc(C(F)(F)F)ccc3)CC2)c[nH]c(=O)cc1
• Canonical SMILES: O=c1ccc(c[nH]1)C(=O)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O3/c19-18(20,21)13-2-1-3-15(10-13)26-14-6-8-23(9-7-14)17(25)12-4-5-16(24)22-11-12/h1-5,10-11,14H,6-9H2,(H,22,24)
• InChIKey: QUGVSSKYCMLJFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.587161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6223807
• LogD (pH = 7.4): 1.622135
• Log P: 1.622385
• 摩尔折射率: 89.618 cm^3
• 极化性: 32.900852 Å^3

Provided by Chembridge

• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.39