3-(1H-imidazol-1-ylmethyl)-1-[(2,3,4-trifluorophenyl)methyl]piperidine

• ChemBase编号: 403641
• 分子式: C16H18F3N3
• 平均质量: 309.3294296
• 单一同位素质量: 309.14528225
• SMILES: c1(c(c(CN2CC(Cn3cncc3)CCC2)ccc1F)F)F
• Canonical SMILES: Fc1ccc(c(c1F)F)CN1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C16H18F3N3/c17-14-4-3-13(15(18)16(14)19)10-21-6-1-2-12(8-21)9-22-7-5-20-11-22/h3-5,7,11-12H,1-2,6,8-10H2
• InChIKey: MSHSDWSUGIUINX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-1-ylmethyl)-1-[(2,3,4-trifluorophenyl)methyl]piperidine
• IUPAC传统名: 3-(imidazol-1-ylmethyl)-1-[(2,3,4-trifluorophenyl)methyl]piperidine
• 别名: 3-(1H-imidazol-1-ylmethyl)-1-(2,3,4-trifluorobenzyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7578623
• LogD (pH = 7.4): 2.4671955
• Log P: 2.7599945
• 摩尔折射率: 79.3416 cm^3
• 极化性: 29.4137 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.21
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4