N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 374974
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: N1(C(=O)CCC(C(=O)NC(Cc2ccc(F)cc2)(C)C)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NC(Cc1ccc(cc1)F)(C)C
• InChI: InChI=1S/C22H26FN3O2/c1-22(2,13-16-6-9-18(23)10-7-16)25-21(28)17-8-11-20(27)26(14-17)15-19-5-3-4-12-24-19/h3-7,9-10,12,17H,8,11,13-15H2,1-2H3,(H,25,28)
• InChIKey: SDDMBYBIFIEBRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[2-(4-fluorophenyl)-1,1-dimethylethyl]-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.14

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.719761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.307595
• LogD (pH = 7.4): 2.325054
• Log P: 2.3252814
• 摩尔折射率: 105.1349 cm^3
• 极化性: 40.628128 Å^3
• 极化表面积: 62.3 Å^2