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

• ChemBase编号: 527033
• 分子式: C21H20ClFN4O
• 平均质量: 398.8611032
• 单一同位素质量: 398.13096718
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)Cc3ccncc3)CC2)c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C21H20ClFN4O/c22-19-13-17(23)1-2-18(19)21(28)26-10-5-16(6-11-26)20-25-9-12-27(20)14-15-3-7-24-8-4-15/h1-4,7-9,12-13,16H,5-6,10-11,14H2
• InChIKey: UBFLEOMDXDYDKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 4-({2-[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 4-({2-[1-(2-chloro-4-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): 2.0930798
• LogD (pH = 7.4): 2.9894712
• Log P: 3.0227585
• 摩尔折射率: 106.4951 cm^3
• 极化性: 40.084408 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: 1.75
• LOG S: -2.3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4