1-(piperidin-1-yl)-2-[2-(trifluoromethyl)morpholin-4-yl]ethan-1-one

• ChemBase编号: 420322
• 分子式: C12H19F3N2O2
• 平均质量: 280.2866696
• 单一同位素质量: 280.13986252
• SMILES: C(C1CN(CC(=O)N2CCCCC2)CCO1)(F)(F)F
• Canonical SMILES: O=C(N1CCCCC1)CN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C12H19F3N2O2/c13-12(14,15)10-8-16(6-7-19-10)9-11(18)17-4-2-1-3-5-17/h10H,1-9H2
• InChIKey: YBAYGXNKPSTCIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-1-yl)-2-[2-(trifluoromethyl)morpholin-4-yl]ethan-1-one
• IUPAC传统名: 1-(piperidin-1-yl)-2-[2-(trifluoromethyl)morpholin-4-yl]ethanone
• 别名: 4-(2-oxo-2-piperidin-1-ylethyl)-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8668548
• LogD (pH = 7.4): 0.9540581
• Log P: 0.9552913
• 摩尔折射率: 64.0251 cm^3
• 极化性: 24.228033 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.76
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3