2-(morpholin-2-yl)-1-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase编号: 385853
• 分子式: C18H23F3N2O3
• 平均质量: 372.3820296
• 单一同位素质量: 372.16607727
• SMILES: C(=O)(N1CCC(Oc2cc(C(F)(F)F)ccc2)CC1)CC1OCCNC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(F)(F)F)CC1CNCCO1
• InChI: InChI=1S/C18H23F3N2O3/c19-18(20,21)13-2-1-3-15(10-13)26-14-4-7-23(8-5-14)17(24)11-16-12-22-6-9-25-16/h1-3,10,14,16,22H,4-9,11-12H2
• InChIKey: RYPOBIJDUVNPAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-2-yl)-1-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(morpholin-2-yl)-1-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethanone
• 别名: 2-(2-oxo-2-{4-[3-(trifluoromethyl)phenoxy]-1-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2328434
• LogD (pH = 7.4): 0.45598632
• Log P: 1.5338534
• 摩尔折射率: 89.7956 cm^3
• 极化性: 34.364964 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.52
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5