2-(4-fluorophenyl)-N-(1H-imidazol-2-ylmethyl)-2-(piperidin-1-yl)acetamide

• ChemBase编号: 595134
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: n1c([nH]cc1)CNC(=O)C(N1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(C(c1ccc(cc1)F)N1CCCCC1)NCc1ncc[nH]1
• InChI: InChI=1S/C17H21FN4O/c18-14-6-4-13(5-7-14)16(22-10-2-1-3-11-22)17(23)21-12-15-19-8-9-20-15/h4-9,16H,1-3,10-12H2,(H,19,20)(H,21,23)
• InChIKey: XTEKPMDFAUCZMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-(1H-imidazol-2-ylmethyl)-2-(piperidin-1-yl)acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-(1H-imidazol-2-ylmethyl)-2-(piperidin-1-yl)acetamide
• 别名: 2-(4-fluorophenyl)-N-(1H-imidazol-2-ylmethyl)-2-piperidin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 12.180182
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.31337127
• LogD (pH = 7.4): 1.5589272
• Log P: 1.6935532
• 摩尔折射率: 86.4023 cm^3
• 极化性: 33.135803 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.35
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5