3-({2-[1-(3-chloro-5-fluorobenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 779723
• 分子式: C21H20ClFN4O
• 平均质量: 398.8611032
• 单一同位素质量: 398.13096718
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc(cc(c2)F)Cl)CC1)Cc1cnccc1
• Canonical SMILES: Fc1cc(Cl)cc(c1)C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H20ClFN4O/c22-18-10-17(11-19(23)12-18)21(28)26-7-3-16(4-8-26)20-25-6-9-27(20)14-15-2-1-5-24-13-15/h1-2,5-6,9-13,16H,3-4,7-8,14H2
• InChIKey: PIXZKEMBBXDDAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(3-chloro-5-fluorobenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(3-chloro-5-fluorobenzoyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-({2-[1-(3-chloro-5-fluorobenzoyl)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): 2.1939945
• LogD (pH = 7.4): 2.9919255
• Log P: 3.0227585
• 摩尔折射率: 106.4951 cm^3
• 极化性: 40.07093 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: 1.47
• LOG S: -2.06
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4