1-[(2-chloro-6-fluorophenyl)methyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 832113
• 分子式: C16H19ClFN3
• 平均质量: 307.7935632
• 单一同位素质量: 307.12515352
• SMILES: c1(n(ccn1)C)C1CCN(Cc2c(Cl)cccc2F)CC1
• Canonical SMILES: Fc1cccc(c1CN1CCC(CC1)c1nccn1C)Cl
• InChI: InChI=1S/C16H19ClFN3/c1-20-10-7-19-16(20)12-5-8-21(9-6-12)11-13-14(17)3-2-4-15(13)18/h2-4,7,10,12H,5-6,8-9,11H2,1H3
• InChIKey: DOTXINLVCCISBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluorophenyl)methyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-[(2-chloro-6-fluorophenyl)methyl]-4-(1-methylimidazol-2-yl)piperidine
• 别名: 1-(2-chloro-6-fluorobenzyl)-4-(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): 0.7006509
• LogD (pH = 7.4): 2.7755306
• Log P: 3.159362
• 摩尔折射率: 83.7103 cm^3
• 极化性: 31.802958 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: 2.1
• LOG S: -2.23
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3