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

• ChemBase编号: 640155
• 分子式: C15H24F2N4O
• 平均质量: 314.3740664
• 单一同位素质量: 314.19181785
• SMILES: c1(n(ccn1)CCC)CN1CC(CNC(=O)C(F)F)CCC1
• Canonical SMILES: CCCn1ccnc1CN1CCCC(C1)CNC(=O)C(F)F
• InChI: InChI=1S/C15H24F2N4O/c1-2-6-21-8-5-18-13(21)11-20-7-3-4-12(10-20)9-19-15(22)14(16)17/h5,8,12,14H,2-4,6-7,9-11H2,1H3,(H,19,22)
• InChIKey: INAXCRGXBRABRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.777008
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.683714
• LogD (pH = 7.4): 0.70449245
• Log P: 0.91920125
• 摩尔折射率: 80.7354 cm^3
• 极化性: 30.6552 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: 0.93
• LOG S: -2.29
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6