N-[(3-fluorophenyl)methyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carboxamide

• ChemBase编号: 338466
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)NCc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C17H21FN4O/c1-21-10-7-19-16(21)14-5-8-22(9-6-14)17(23)20-12-13-3-2-4-15(18)11-13/h2-4,7,10-11,14H,5-6,8-9,12H2,1H3,(H,20,23)
• InChIKey: NIKWXFDNQIIQGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-4-(1-methylimidazol-2-yl)piperidine-1-carboxamide
• 别名: N-(3-fluorobenzyl)-4-(1-methyl-1H-imidazol-2-yl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.358572
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9764523
• LogD (pH = 7.4): 1.6397089
• Log P: 1.6723423
• 摩尔折射率: 86.7501 cm^3
• 极化性: 32.678764 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.74
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3