4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2-fluorophenyl)methyl]piperidine

• ChemBase编号: 613711
• 分子式: C20H25FN6
• 平均质量: 368.4511032
• 单一同位素质量: 368.21247305
• SMILES: n1(c(nnc1C1CCN(Cc2c(F)cccc2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccccc1F)Cn1cncc1
• InChI: InChI=1S/C20H25FN6/c1-2-27-19(14-26-12-9-22-15-26)23-24-20(27)16-7-10-25(11-8-16)13-17-5-3-4-6-18(17)21/h3-6,9,12,15-16H,2,7-8,10-11,13-14H2,1H3
• InChIKey: DYZBJWOZAUXMHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2-fluorophenyl)methyl]piperidine
• IUPAC传统名: 4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(2-fluorophenyl)methyl]piperidine
• 别名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-fluorobenzyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0902569
• LogD (pH = 7.4): 1.131587
• Log P: 1.8545194
• 摩尔折射率: 105.6614 cm^3
• 极化性: 39.056606 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -2.56
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6