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

• ChemBase编号: 772966
• 分子式: C26H30F2N4OS
• 平均质量: 484.6044064
• 单一同位素质量: 484.21083904
• SMILES: n1(c(nnc1SCc1ccc(F)cc1)C1CCN(Cc2c(F)cccc2)CC1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)CSc1nnc(n1CC1CCCO1)C1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C26H30F2N4OS/c27-22-9-7-19(8-10-22)18-34-26-30-29-25(32(26)17-23-5-3-15-33-23)20-11-13-31(14-12-20)16-21-4-1-2-6-24(21)28/h1-2,4,6-10,20,23H,3,5,11-18H2
• InChIKey: MNTSCVQFCWJPIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-4-(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-4-(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl)piperidine
• 别名: 1-(2-fluorobenzyl)-4-[5-[(4-fluorobenzyl)thio]-4-(tetrahydro-2-furanylmethyl)-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): 2.7028458
• LogD (pH = 7.4): 4.455739
• Log P: 5.089319
• 摩尔折射率: 134.4868 cm^3
• 极化性: 50.543865 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.62
• LOG S: -6.88
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8