2-methoxy-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 735068
• 分子式: C16H18F3NO3
• 平均质量: 329.3142296
• 单一同位素质量: 329.1238781
• SMILES: N1(C(=O)COC)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H18F3NO3/c1-23-10-14(21)20-7-3-5-12(9-20)15(22)11-4-2-6-13(8-11)16(17,18)19/h2,4,6,8,12H,3,5,7,9-10H2,1H3
• InChIKey: LGMQIHRNIGCXGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethanone
• 别名: [1-(methoxyacetyl)-3-piperidinyl][3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.257706
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.104048
• LogD (pH = 7.4): 2.104048
• Log P: 2.104048
• 摩尔折射率: 78.7314 cm^3
• 极化性: 29.306614 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.46
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 3