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

• ChemBase编号: 596614
• 分子式: C17H22F3N3O2
• 平均质量: 357.3706896
• 单一同位素质量: 357.16641162
• SMILES: C(=O)(N1CCN(c2cc(C(F)(F)F)ccc2)CC1)CC1OCCNC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc(c1)C(F)(F)F)CC1CNCCO1
• InChI: InChI=1S/C17H22F3N3O2/c18-17(19,20)13-2-1-3-14(10-13)22-5-7-23(8-6-22)16(24)11-15-12-21-4-9-25-15/h1-3,10,15,21H,4-9,11-12H2
• InChIKey: UGWICNOGGRFEJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1473056
• LogD (pH = 7.4): 0.5420087
• Log P: 1.619882
• 摩尔折射率: 88.36 cm^3
• 极化性: 32.975464 Å^3
• 极化表面积: 44.81 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: 1.15
• LOG S: -2.79
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4