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

• ChemBase编号: 355999
• 分子式: C21H27FN6
• 平均质量: 382.4776832
• 单一同位素质量: 382.22812311
• SMILES: n1(c(nnc1C1CCN(Cc2c(cc(cc2)F)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccc(cc1C)F)Cn1cncc1
• InChI: InChI=1S/C21H27FN6/c1-3-28-20(14-27-11-8-23-15-27)24-25-21(28)17-6-9-26(10-7-17)13-18-4-5-19(22)12-16(18)2/h4-5,8,11-12,15,17H,3,6-7,9-10,13-14H2,1-2H3
• InChIKey: PSBHUFOMNJFIGB-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-[(4-fluoro-2-methylphenyl)methyl]piperidine
• IUPAC传统名: 4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(4-fluoro-2-methylphenyl)methyl]piperidine
• 别名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4-fluoro-2-methylbenzyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9533973
• LogD (pH = 7.4): 1.274886
• Log P: 2.3679407
• 摩尔折射率: 110.7026 cm^3
• 极化性: 40.819202 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: 2.43
• LOG S: -3.06
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6