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

• ChemBase编号: 742858
• 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(Cc2cc(F)ccc2)CCC1)C
• Canonical SMILES: Fc1cccc(c1)CN1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C20H25FN6/c1-15-22-8-10-27(15)14-19-23-24-20(25(19)2)17-6-4-9-26(13-17)12-16-5-3-7-18(21)11-16/h3,5,7-8,10-11,17H,4,6,9,12-14H2,1-2H3
• InChIKey: QDOQGDCJSJGTPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-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-[(3-fluorophenyl)methyl]-3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-(3-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): -1.9958638
• LogD (pH = 7.4): 0.5534979
• Log P: 1.7766836
• 摩尔折射率: 105.1995 cm^3
• 极化性: 38.98049 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