4-(1-methyl-1H-imidazol-2-yl)-1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]piperidine

• ChemBase编号: 522526
• 分子式: C17H19F4N3O
• 平均质量: 357.3458728
• 单一同位素质量: 357.14642512
• SMILES: c1(c(c(c(c(c1F)F)OC)F)F)CN1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: COc1c(F)c(F)c(c(c1F)F)CN1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C17H19F4N3O/c1-23-8-5-22-17(23)10-3-6-24(7-4-10)9-11-12(18)14(20)16(25-2)15(21)13(11)19/h5,8,10H,3-4,6-7,9H2,1-2H3
• InChIKey: OBKLWXMOYWPTLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-imidazol-2-yl)-1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]piperidine
• IUPAC传统名: 4-(1-methylimidazol-2-yl)-1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]piperidine
• 别名: 4-(1-methyl-1H-imidazol-2-yl)-1-(2,3,5,6-tetrafluoro-4-methoxybenzyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2092446
• LogD (pH = 7.4): 2.659662
• Log P: 2.825752
• 摩尔折射率: 86.0179 cm^3
• 极化性: 31.695929 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.55
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4