2-{2-[1-(2,6-difluoro-4-methoxybenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 777828
• 分子式: C18H20F2N4O3
• 平均质量: 378.3732064
• 单一同位素质量: 378.15034696
• SMILES: c1(C(=O)N2CCC(c3n(CC(=O)N)ccn3)CC2)c(cc(cc1F)OC)F
• Canonical SMILES: COc1cc(F)c(c(c1)F)C(=O)N1CCC(CC1)c1nccn1CC(=O)N
• InChI: InChI=1S/C18H20F2N4O3/c1-27-12-8-13(19)16(14(20)9-12)18(26)23-5-2-11(3-6-23)17-22-4-7-24(17)10-15(21)25/h4,7-9,11H,2-3,5-6,10H2,1H3,(H2,21,25)
• InChIKey: XVCRDDIVSDQXCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(2,6-difluoro-4-methoxybenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(2,6-difluoro-4-methoxybenzoyl)piperidin-4-yl]imidazol-1-yl}acetamide
• 别名: 2-{2-[1-(2,6-difluoro-4-methoxybenzoyl)-4-piperidinyl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.476659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.075609714
• LogD (pH = 7.4): 0.54186475
• Log P: 0.5679845
• 摩尔折射率: 93.821 cm^3
• 极化性: 34.986004 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.58
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 5