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

• ChemBase编号: 698303
• 分子式: C17H20F3NO3
• 平均质量: 343.3408096
• 单一同位素质量: 343.13952817
• SMILES: N1(C(=O)CCOC)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: COCCC(=O)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H20F3NO3/c1-24-9-7-15(22)21-8-3-5-13(11-21)16(23)12-4-2-6-14(10-12)17(18,19)20/h2,4,6,10,13H,3,5,7-9,11H2,1H3
• InChIKey: XMUSMVBSZKGOAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.258894
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3410606
• LogD (pH = 7.4): 2.3410606
• Log P: 2.3410606
• 摩尔折射率: 83.4308 cm^3
• 极化性: 31.118599 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.1
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4