2-[2-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-1H-imidazol-1-yl]acetamide

• ChemBase编号: 387427
• 分子式: C18H22F2N4O2
• 平均质量: 364.3896864
• 单一同位素质量: 364.1710824
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(Cc2c(OC(F)F)cccc2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C18H22F2N4O2/c19-18(20)26-15-6-2-1-4-13(15)10-23-8-3-5-14(11-23)17-22-7-9-24(17)12-16(21)25/h1-2,4,6-7,9,14,18H,3,5,8,10-12H2,(H2,21,25)
• InChIKey: HOMABUCWKUBOAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-1H-imidazol-1-yl]acetamide
• IUPAC传统名: 2-[2-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)imidazol-1-yl]acetamide
• 别名: 2-(2-{1-[2-(difluoromethoxy)benzyl]-3-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.6966715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.91864514
• LogD (pH = 7.4): 1.1643115
• Log P: 2.0086508
• 摩尔折射率: 92.914 cm^3
• 极化性: 35.39766 Å^3
• 极化表面积: 73.38 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: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.52
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 7