2-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}benzonitrile

• ChemBase编号: 508730
• 分子式: C20H17F3N2O2
• 平均质量: 374.3563896
• 单一同位素质量: 374.12421245
• SMILES: C(=O)(N1CCC(Oc2cc(C(F)(F)F)ccc2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H17F3N2O2/c21-20(22,23)15-5-3-6-17(12-15)27-16-8-10-25(11-9-16)19(26)18-7-2-1-4-14(18)13-24/h1-7,12,16H,8-11H2
• InChIKey: BSLDTSVIDBWADY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6573942
• LogD (pH = 7.4): 3.6573942
• Log P: 3.6573942
• 摩尔折射率: 94.6093 cm^3
• 极化性: 34.809387 Å^3
• 极化表面积: 53.33 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: 2.89
• LOG S: -4.66
• 极化表面积: 53.33 Å^2
• 可自由旋转的化学键: 4