1-[(3-chloro-2-fluorophenyl)methyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 793304
• 分子式: C16H19ClFN3
• 平均质量: 307.7935632
• 单一同位素质量: 307.12515352
• SMILES: c1(C2CN(Cc3c(c(Cl)ccc3)F)CCC2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1C1CCCN(C1)Cc1cccc(c1F)Cl
• InChI: InChI=1S/C16H19ClFN3/c1-20-9-7-19-16(20)13-5-3-8-21(11-13)10-12-4-2-6-14(17)15(12)18/h2,4,6-7,9,13H,3,5,8,10-11H2,1H3
• InChIKey: NHSQTHODLXYZDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloro-2-fluorophenyl)methyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-[(3-chloro-2-fluorophenyl)methyl]-3-(1-methylimidazol-2-yl)piperidine
• 别名: 1-(3-chloro-2-fluorobenzyl)-3-(1-methyl-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): 0.79830587
• LogD (pH = 7.4): 2.7908885
• Log P: 3.3152697
• 摩尔折射率: 83.5563 cm^3
• 极化性: 31.821712 Å^3
• 极化表面积: 21.06 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: 2.75
• LOG S: -2.79
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3