2,2-difluoro-N-[2-(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)ethyl]acetamide

• ChemBase编号: 571324
• 分子式: C16H26F2N4O
• 平均质量: 328.4006464
• 单一同位素质量: 328.20746791
• SMILES: c1(n(ccn1)C(C)C)CN1CC(CCNC(=O)C(F)F)CCC1
• Canonical SMILES: O=C(C(F)F)NCCC1CCCN(C1)Cc1nccn1C(C)C
• InChI: InChI=1S/C16H26F2N4O/c1-12(2)22-9-7-19-14(22)11-21-8-3-4-13(10-21)5-6-20-16(23)15(17)18/h7,9,12-13,15H,3-6,8,10-11H2,1-2H3,(H,20,23)
• InChIKey: BHSOOUMMPAREMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-difluoro-N-[2-(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)ethyl]acetamide
• IUPAC传统名: 2,2-difluoro-N-(2-{1-[(1-isopropylimidazol-2-yl)methyl]piperidin-3-yl}ethyl)acetamide
• 别名: 2,2-difluoro-N-(2-{1-[(1-isopropyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.910063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8259757
• LogD (pH = 7.4): 0.7711026
• Log P: 1.2162658
• 摩尔折射率: 85.33 cm^3
• 极化性: 32.480328 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.58
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6