2-{[4-(4-benzyl-5-{[(4-fluorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-6-methylpyridine

• ChemBase编号: 681491
• 分子式: C28H30FN5S
• 平均质量: 487.6347032
• 单一同位素质量: 487.22059521
• SMILES: n1(c(nnc1SCc1ccc(F)cc1)C1CCN(Cc2nc(ccc2)C)CC1)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CSc1nnc(n1Cc1ccccc1)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C28H30FN5S/c1-21-6-5-9-26(30-21)19-33-16-14-24(15-17-33)27-31-32-28(34(27)18-22-7-3-2-4-8-22)35-20-23-10-12-25(29)13-11-23/h2-13,24H,14-20H2,1H3
• InChIKey: UUIKFBLROVECDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(4-benzyl-5-{[(4-fluorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-6-methylpyridine
• IUPAC传统名: 2-{[4-(4-benzyl-5-{[(4-fluorophenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-6-methylpyridine
• 别名: 2-[(4-{4-benzyl-5-[(4-fluorobenzyl)thio]-4H-1,2,4-triazol-3-yl}-1-piperidinyl)methyl]-6-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.262451
• LogD (pH = 7.4): 4.896998
• Log P: 5.2476707
• 摩尔折射率: 142.5407 cm^3
• 极化性: 54.001034 Å^3
• 极化表面积: 46.84 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: 3.8
• LOG S: -7.32
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8