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

• ChemBase编号: 561839
• 分子式: C17H19F3N2O3
• 平均质量: 356.3395696
• 单一同位素质量: 356.13477714
• SMILES: C(=O)(N1CCC(Oc2cc(C(F)(F)F)ccc2)CC1)C1NC(=O)CC1
• Canonical SMILES: O=C1CCC(N1)C(=O)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O3/c18-17(19,20)11-2-1-3-13(10-11)25-12-6-8-22(9-7-12)16(24)14-4-5-15(23)21-14/h1-3,10,12,14H,4-9H2,(H,21,23)
• InChIKey: KRMKGMUKHFITBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 5-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}pyrrolidin-2-one
• 别名: 5-({4-[3-(trifluoromethyl)phenoxy]-1-piperidinyl}carbonyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 11.138631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2807987
• LogD (pH = 7.4): 1.2807293
• Log P: 1.2807995
• 摩尔折射率: 83.6613 cm^3
• 极化性: 31.5957 Å^3
• 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.55
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4