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

• ChemBase编号: 682252
• 分子式: C19H23ClFN3O
• 平均质量: 363.8568232
• 单一同位素质量: 363.15136827
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C19H23ClFN3O/c1-14-22-9-12-23(14)11-8-15-5-2-3-10-24(15)19(25)13-16-17(20)6-4-7-18(16)21/h4,6-7,9,12,15H,2-3,5,8,10-11,13H2,1H3
• InChIKey: HNABLDMZXKCVQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorophenyl)-1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-chloro-6-fluorophenyl)-1-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-[(2-chloro-6-fluorophenyl)acetyl]-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9853648
• LogD (pH = 7.4): 2.7532907
• Log P: 2.9982347
• 摩尔折射率: 97.0612 cm^3
• 极化性: 37.112312 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.03
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5