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

• ChemBase编号: 332323
• 分子式: C17H20ClFN4O
• 平均质量: 350.8183032
• 单一同位素质量: 350.13096718
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(Cc2c(c(Cl)ccc2)F)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)Cc1cccc(c1F)Cl
• InChI: InChI=1S/C17H20ClFN4O/c18-14-5-1-3-12(16(14)19)9-22-7-2-4-13(10-22)17-21-6-8-23(17)11-15(20)24/h1,3,5-6,8,13H,2,4,7,9-11H2,(H2,20,24)
• InChIKey: CCOBZAPUODTWDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.349337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.50981206
• LogD (pH = 7.4): 1.4787766
• Log P: 1.9863102
• 摩尔折射率: 91.4631 cm^3
• 极化性: 34.993538 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: 1.44
• LOG S: -2.99
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5