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

• ChemBase编号: 386940
• 分子式: C20H25FN6
• 平均质量: 368.4511032
• 单一同位素质量: 368.21247305
• SMILES: n1(c(nnc1C1CCN(Cc2c(c(F)ccc2)C)CC1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1cccc(c1C)F)Cn1cncc1
• InChI: InChI=1S/C20H25FN6/c1-15-17(4-3-5-18(15)21)12-26-9-6-16(7-10-26)20-24-23-19(25(20)2)13-27-11-8-22-14-27/h3-5,8,11,14,16H,6-7,9-10,12-13H2,1-2H3
• InChIKey: YYXZYHASNOTXLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.49
• 极化表面积: 51.77 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3131839
• LogD (pH = 7.4): 0.91474146
• Log P: 2.0111327
• 摩尔折射率: 105.954 cm^3
• 极化性: 38.98288 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5