2-amino-1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methylpropan-1-one

• ChemBase编号: 626252
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1(C(=O)C(N)(C)C)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=C(C(N)(C)C)N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C22H25FN2O2/c1-22(2,24)21(27)25-12-6-9-17(14-25)20(26)16-10-11-18(19(23)13-16)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,17H,6,9,12,14,24H2,1-2H3
• InChIKey: GPUROXPQGPFFAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methylpropan-1-one
• IUPAC传统名: 2-amino-1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methylpropan-1-one
• 别名: (2-fluorobiphenyl-4-yl)[1-(2-methylalanyl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 16.221756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5866571
• LogD (pH = 7.4): 2.1982987
• Log P: 3.2676485
• 摩尔折射率: 104.2238 cm^3
• 极化性: 41.40333 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: 4.01
• LOG S: -5.31
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 4