3-(2,5-difluorobenzoyl)-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine

• ChemBase编号: 357439
• 分子式: C17H19F2N3O
• 平均质量: 319.3490664
• 单一同位素质量: 319.14961868
• SMILES: c1(C(=O)C2CN(Cc3nc([nH]c3)C)CCC2)c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)Cc1c[nH]c(n1)C)F
• InChI: InChI=1S/C17H19F2N3O/c1-11-20-8-14(21-11)10-22-6-2-3-12(9-22)17(23)15-7-13(18)4-5-16(15)19/h4-5,7-8,12H,2-3,6,9-10H2,1H3,(H,20,21)
• InChIKey: AHQJCJFUOXLCGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-difluorobenzoyl)-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-(2,5-difluorobenzoyl)-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine
• 别名: (2,5-difluorophenyl){1-[(2-methyl-1H-imidazol-4-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 13.43815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9880999
• LogD (pH = 7.4): 2.1399324
• Log P: 2.2693703
• 摩尔折射率: 83.9518 cm^3
• 极化性: 31.610773 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.41
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4