1-(3-chloro-4-fluorobenzoyl)-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 568841
• 分子式: C18H21ClFN3O
• 平均质量: 349.8302432
• 单一同位素质量: 349.13571821
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)c2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)F)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C18H21ClFN3O/c1-12(2)23-10-7-21-17(23)13-5-8-22(9-6-13)18(24)14-3-4-16(20)15(19)11-14/h3-4,7,10-13H,5-6,8-9H2,1-2H3
• InChIKey: VLOUGKBLKOGUMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-fluorobenzoyl)-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(3-chloro-4-fluorobenzoyl)-4-(1-isopropylimidazol-2-yl)piperidine
• 别名: 1-(3-chloro-4-fluorobenzoyl)-4-(1-isopropyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6204088
• LogD (pH = 7.4): 3.2602754
• Log P: 3.2893407
• 摩尔折射率: 93.2068 cm^3
• 极化性: 35.088356 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.95
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3