2-(2-chloro-6-fluorophenyl)-1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 861484
• 分子式: C19H23ClFN3O
• 平均质量: 363.8568232
• 单一同位素质量: 363.15136827
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)Cc2c(F)cccc2Cl)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C(C)C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C19H23ClFN3O/c1-13(2)24-11-8-22-19(24)14-6-9-23(10-7-14)18(25)12-15-16(20)4-3-5-17(15)21/h3-5,8,11,13-14H,6-7,9-10,12H2,1-2H3
• InChIKey: GIXWXHQEFROZQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorophenyl)-1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-chloro-6-fluorophenyl)-1-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-[(2-chloro-6-fluorophenyl)acetyl]-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): 2.6005743
• LogD (pH = 7.4): 3.2404408
• Log P: 3.2695062
• 摩尔折射率: 97.2582 cm^3
• 极化性: 37.10815 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.13
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4