3-({2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 316816
• 分子式: C21H20ClFN4O
• 平均质量: 398.8611032
• 单一同位素质量: 398.13096718
• SMILES: C(=O)(c1c(F)cccc1Cl)N1CCC(c2n(Cc3cnccc3)ccn2)CC1
• Canonical SMILES: Fc1cccc(c1C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1)Cl
• InChI: InChI=1S/C21H20ClFN4O/c22-17-4-1-5-18(23)19(17)21(28)26-10-6-16(7-11-26)20-25-9-12-27(20)14-15-3-2-8-24-13-15/h1-5,8-9,12-13,16H,6-7,10-11,14H2
• InChIKey: RHTNXTXEESKLBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-({2-[1-(2-chloro-6-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): 2.1939948
• LogD (pH = 7.4): 2.9919255
• Log P: 3.0227585
• 摩尔折射率: 106.4951 cm^3
• 极化性: 40.087166 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: 1.16
• LOG S: -1.8
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4