N-(5-fluoro-2-methylphenyl)-2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 668125
• 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)Nc1cc(ccc1C)F
• Canonical SMILES: Fc1ccc(c(c1)NC(=O)N1CCCCC1CCn1cncc1)C
• InChI: InChI=1S/C18H23FN4O/c1-14-5-6-15(19)12-17(14)21-18(24)23-9-3-2-4-16(23)7-10-22-11-8-20-13-22/h5-6,8,11-13,16H,2-4,7,9-10H2,1H3,(H,21,24)
• InChIKey: BFVVDHZIDCYPFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-fluoro-2-methylphenyl)-2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(5-fluoro-2-methylphenyl)-2-[2-(imidazol-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(5-fluoro-2-methylphenyl)-2-[2-(1H-imidazol-1-yl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.963786
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3250787
• LogD (pH = 7.4): 2.78925
• Log P: 2.8579059
• 摩尔折射率: 93.2668 cm^3
• 极化性: 34.50939 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.82
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4