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

• ChemBase编号: 770186
• 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)Cn1c(ncc1)C)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ccccc1F)Cn1ccnc1C
• InChI: InChI=1S/C20H25FN6/c1-15-22-9-12-27(15)14-19-23-24-20(25(19)2)16-7-10-26(11-8-16)13-17-5-3-4-6-18(17)21/h3-6,9,12,16H,7-8,10-11,13-14H2,1-2H3
• InChIKey: AATKJKJLRDBXTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-4-{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]-4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-(2-fluorobenzyl)-4-{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): -1.8051018
• LogD (pH = 7.4): 0.735297
• Log P: 1.6207762
• 摩尔折射率: 105.3535 cm^3
• 极化性: 38.980648 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: 1.51
• LOG S: -2.17
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5