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

• ChemBase编号: 450793
• 分子式: C18H21F4N3O
• 平均质量: 371.3724528
• 单一同位素质量: 371.16207519
• SMILES: c1(c(c(c(c(c1F)F)OC)F)F)CN1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: COc1c(F)c(F)c(c(c1F)F)CN1CCCC(C1)c1nccn1CC
• InChI: InChI=1S/C18H21F4N3O/c1-3-25-8-6-23-18(25)11-5-4-7-24(9-11)10-12-13(19)15(21)17(26-2)16(22)14(12)20/h6,8,11H,3-5,7,9-10H2,1-2H3
• InChIKey: NVNSRAGDPCGTBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-imidazol-2-yl)-1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]piperidine
• IUPAC传统名: 3-(1-ethylimidazol-2-yl)-1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]piperidine
• 别名: 3-(1-ethyl-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): 1.7788442
• LogD (pH = 7.4): 3.1924324
• Log P: 3.3384674
• 摩尔折射率: 90.6125 cm^3
• 极化性: 33.507282 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.19
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5