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

• ChemBase编号: 782502
• 分子式: C17H20ClFN4O
• 平均质量: 350.8183032
• 单一同位素质量: 350.13096718
• SMILES: n1(c(ncc1)C1CCN(Cc2c(c(Cl)ccc2)F)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)Cc1cccc(c1F)Cl
• InChI: InChI=1S/C17H20ClFN4O/c18-14-3-1-2-13(16(14)19)10-22-7-4-12(5-8-22)17-21-6-9-23(17)11-15(20)24/h1-3,6,9,12H,4-5,7-8,10-11H2,(H2,20,24)
• InChIKey: XDGIVHCAMSDSQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.820621
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6365414
• LogD (pH = 7.4): 1.452509
• Log P: 1.8304029
• 摩尔折射率: 91.6171 cm^3
• 极化性: 34.9939 Å^3
• 极化表面积: 64.15 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: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.9
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5