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

• ChemBase编号: 656159
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: C(=O)(N1C(CCn2cncc2)CCCC1)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)N1CCCCC1CCn1cncc1
• InChI: InChI=1S/C18H23FN4O/c19-16-6-4-15(5-7-16)13-21-18(24)23-10-2-1-3-17(23)8-11-22-12-9-20-14-22/h4-7,9,12,14,17H,1-3,8,10-11,13H2,(H,21,24)
• InChIKey: HJEDRYONUYERME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.425454
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5185618
• LogD (pH = 7.4): 1.9827343
• Log P: 2.0513892
• 摩尔折射率: 91.2798 cm^3
• 极化性: 34.593315 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.43
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5