3-({2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 511858
• 分子式: C21H20F2N4O
• 平均质量: 382.4065064
• 单一同位素质量: 382.16051772
• SMILES: c1(C(=O)N2CCC(c3n(Cc4cnccc4)ccn3)CC2)c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H20F2N4O/c22-17-3-4-18(19(23)12-17)21(28)26-9-5-16(6-10-26)20-25-8-11-27(20)14-15-2-1-7-24-13-15/h1-4,7-8,11-13,16H,5-6,9-10,14H2
• InChIKey: WKELGKCKZWTJDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-({2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.732652
• LogD (pH = 7.4): 2.5305827
• Log P: 2.5614157
• 摩尔折射率: 101.9067 cm^3
• 极化性: 37.87591 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 0.75
• LOG S: -1.33
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4