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

• ChemBase编号: 608839
• 分子式: C26H31FN4OS
• 平均质量: 466.6139432
• 单一同位素质量: 466.22026085
• SMILES: n1(c(nnc1SCc1ccc(F)cc1)C1CCN(Cc2ccccc2)CC1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)CSc1nnc(n1CC1CCCO1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C26H31FN4OS/c27-23-10-8-21(9-11-23)19-33-26-29-28-25(31(26)18-24-7-4-16-32-24)22-12-14-30(15-13-22)17-20-5-2-1-3-6-20/h1-3,5-6,8-11,22,24H,4,7,12-19H2
• InChIKey: YLSINMNLUQMAKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-benzyl-4-(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl)piperidine
• 别名: 1-benzyl-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): 1.8710258
• LogD (pH = 7.4): 3.552835
• Log P: 4.946617
• 摩尔折射率: 134.2704 cm^3
• 极化性: 50.86876 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.48
• LOG S: -6.68
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8