1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 743858
• 分子式: C19H25ClFN3O
• 平均质量: 365.8727032
• 单一同位素质量: 365.16701834
• SMILES: n1(c(ncc1)C)CCC1N(Cc2cc(c(c(c2)F)OC)Cl)CCCC1
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C19H25ClFN3O/c1-14-22-7-10-23(14)9-6-16-5-3-4-8-24(16)13-15-11-17(20)19(25-2)18(21)12-15/h7,10-12,16H,3-6,8-9,13H2,1-2H3
• InChIKey: KXAQZVDVGVXDRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 1-(3-chloro-5-fluoro-4-methoxybenzyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.51719636
• LogD (pH = 7.4): 2.7882562
• Log P: 3.5038025
• 摩尔折射率: 99.1439 cm^3
• 极化性: 38.028057 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.15
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6