1-[(2,6-difluorophenyl)methyl]-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

• ChemBase编号: 552310
• 分子式: C20H24F2N6
• 平均质量: 386.4415664
• 单一同位素质量: 386.20305124
• SMILES: n1(c(nnc1C1CCN(Cc2c(F)cccc2F)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1c(F)cccc1F)Cn1ccnc1C
• InChI: InChI=1S/C20H24F2N6/c1-14-23-8-11-28(14)13-19-24-25-20(26(19)2)15-6-9-27(10-7-15)12-16-17(21)4-3-5-18(16)22/h3-5,8,11,15H,6-7,9-10,12-13H2,1-2H3
• InChIKey: WXRVNCATWZIMRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)methyl]-4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-(2,6-difluorobenzyl)-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): -0.9313582
• LogD (pH = 7.4): 1.3337213
• Log P: 1.763478
• 摩尔折射率: 105.5699 cm^3
• 极化性: 38.689083 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: 1.6
• LOG S: -2.38
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5