2-[2-(1-{[3-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide

• ChemBase编号: 377511
• 分子式: C18H22F2N4O2
• 平均质量: 364.3896864
• 单一同位素质量: 364.1710824
• SMILES: n1(c(ncc1)C1CCN(Cc2cc(OC(F)F)ccc2)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)Cc1cccc(c1)OC(F)F
• InChI: InChI=1S/C18H22F2N4O2/c19-18(20)26-15-3-1-2-13(10-15)11-23-7-4-14(5-8-23)17-22-6-9-24(17)12-16(21)25/h1-3,6,9-10,14,18H,4-5,7-8,11-12H2,(H2,21,25)
• InChIKey: KHEJFHWMYRKKLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-{[3-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide
• IUPAC传统名: 2-[2-(1-{[3-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)imidazol-1-yl]acetamide
• 别名: 2-(2-{1-[3-(difluoromethoxy)benzyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.891773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6472061
• LogD (pH = 7.4): 0.634355
• Log P: 1.8527431
• 摩尔折射率: 93.068 cm^3
• 极化性: 35.39782 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: 0.68
• LOG S: -2.44
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 7