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

• ChemBase编号: 502966
• 分子式: C20H24F2N6
• 平均质量: 386.4415664
• 单一同位素质量: 386.20305124
• SMILES: n1(c(nnc1C1CCN(Cc2c(c(F)ccc2)F)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cccc(c1F)F)Cn1cncc1
• InChI: InChI=1S/C20H24F2N6/c1-2-28-18(13-27-11-8-23-14-27)24-25-20(28)15-6-9-26(10-7-15)12-16-4-3-5-17(21)19(16)22/h3-5,8,11,14-15H,2,6-7,9-10,12-13H2,1H3
• InChIKey: LSBLKTGGLWYUDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2,3-difluorobenzyl)-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-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): -0.3742424
• LogD (pH = 7.4): 1.6596866
• Log P: 1.9972214
• 摩尔折射率: 105.8778 cm^3
• 极化性: 38.761288 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.66
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6