2-amino-2-methyl-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 466971
• 分子式: C17H21F3N2O2
• 平均质量: 342.3560496
• 单一同位素质量: 342.15551258
• SMILES: N1(C(=O)C(N)(C)C)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(C(N)(C)C)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N2O2/c1-16(2,21)15(24)22-8-4-6-12(10-22)14(23)11-5-3-7-13(9-11)17(18,19)20/h3,5,7,9,12H,4,6,8,10,21H2,1-2H3
• InChIKey: ZPWFQQOXYXJMKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-methyl-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2-amino-2-methyl-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• 别名: [1-(2-methylalanyl)piperidin-3-yl][3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.258034
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3254217
• LogD (pH = 7.4): 1.2862198
• Log P: 2.3555698
• 摩尔折射率: 84.8449 cm^3
• 极化性: 31.88667 Å^3
• 极化表面积: 63.4 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: 2.67
• LOG S: -3.98
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 3