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

• ChemBase编号: 497722
• 分子式: C20H25FN6
• 平均质量: 368.4511032
• 单一同位素质量: 368.21247305
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1ccccc1F)Cn1ccnc1C
• InChI: InChI=1S/C20H25FN6/c1-15-22-9-11-27(15)14-19-23-24-20(25(19)2)17-7-5-10-26(13-17)12-16-6-3-4-8-18(16)21/h3-4,6,8-9,11,17H,5,7,10,12-14H2,1-2H3
• InChIKey: LVZIBSZNDDRXCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.861028
• LogD (pH = 7.4): 0.69479394
• Log P: 1.7766836
• 摩尔折射率: 105.1995 cm^3
• 极化性: 38.980362 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.25
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5