N3-[1-(4-fluorophenyl)-2-methylpropan-2-yl]piperidine-1,3-dicarboxamide

• ChemBase编号: 682145
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: N1(C(=O)N)CC(C(=O)NC(Cc2ccc(F)cc2)(C)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NC(Cc1ccc(cc1)F)(C)C
• InChI: InChI=1S/C17H24FN3O2/c1-17(2,10-12-5-7-14(18)8-6-12)20-15(22)13-4-3-9-21(11-13)16(19)23/h5-8,13H,3-4,9-11H2,1-2H3,(H2,19,23)(H,20,22)
• InChIKey: XLKQKHJRNLYSPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[1-(4-fluorophenyl)-2-methylpropan-2-yl]piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[1-(4-fluorophenyl)-2-methylpropan-2-yl]piperidine-1,3-dicarboxamide
• 别名: N~3~-[2-(4-fluorophenyl)-1,1-dimethylethyl]piperidine-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.855928
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5822575
• LogD (pH = 7.4): 1.5822577
• Log P: 1.5822577
• 摩尔折射率: 86.5238 cm^3
• 极化性: 33.099792 Å^3
• 极化表面积: 75.43 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: 2
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.55
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4