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

• ChemBase编号: 463587
• 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)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H18F3NO3/c1-23-10-14(21)20-8-2-3-12(9-20)15(22)11-4-6-13(7-5-11)16(17,18)19/h4-7,12H,2-3,8-10H2,1H3
• InChIKey: YJKMWXPCCNXXSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}ethanone
• 别名: [1-(methoxyacetyl)-3-piperidinyl][4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.353651
• 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: 29.306473 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: -2.45
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 3