N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 561653
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc(n[nH]2)C(C)(C)C)C1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)F)NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C21H27FN4O2/c1-21(2,3)18-10-17(24-25-18)11-23-20(28)15-7-8-19(27)26(13-15)12-14-5-4-6-16(22)9-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,23,28)(H,24,25)
• InChIKey: TUEQITHXFZMXTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-(3-fluorobenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.246898
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6301975
• LogD (pH = 7.4): 2.6307535
• Log P: 2.6307607
• 摩尔折射率: 105.8608 cm^3
• 极化性: 40.1156 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.9
• LOG S: -3.64
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6