1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase编号: 382141
• 分子式: C23H23FN6O
• 平均质量: 418.4667232
• 单一同位素质量: 418.19173761
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN1C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1Cc1nc2c([nH]1)cc(cc2)F)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H23FN6O/c24-16-5-10-19-20(14-16)28-22(27-19)15-29-12-2-1-4-21(29)23(31)26-17-6-8-18(9-7-17)30-13-3-11-25-30/h3,5-11,13-14,21H,1-2,4,12,15H2,(H,26,31)(H,27,28)
• InChIKey: ZPLNYALXRZZWAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-[4-(pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.079494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.945129
• LogD (pH = 7.4): 3.464384
• Log P: 3.4771953
• 摩尔折射率: 117.6655 cm^3
• 极化性: 45.846123 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.2
• LOG S: -5.38
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5