N-(2,4-difluorophenyl)-2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 547901
• 分子式: C17H20F2N4O
• 平均质量: 334.3637064
• 单一同位素质量: 334.16051772
• SMILES: C(=O)(N1C(CCn2cncc2)CCCC1)Nc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)NC(=O)N1CCCCC1CCn1cncc1
• InChI: InChI=1S/C17H20F2N4O/c18-13-4-5-16(15(19)11-13)21-17(24)23-8-2-1-3-14(23)6-9-22-10-7-20-12-22/h4-5,7,10-12,14H,1-3,6,8-9H2,(H,21,24)
• InChIKey: VHTFOFWELWIGDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.514711
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9543589
• LogD (pH = 7.4): 2.4185
• Log P: 2.4871864
• 摩尔折射率: 88.442 cm^3
• 极化性: 32.479443 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: 1.89
• LOG S: -3.25
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4