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

• ChemBase编号: 689142
• 分子式: C28H29FN4OS
• 平均质量: 488.6194632
• 单一同位素质量: 488.20461079
• SMILES: n1(c(nnc1SCc1ccc(F)cc1)C1CCN(Cc2c(O)cccc2)CC1)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CSc1nnc(n1Cc1ccccc1)C1CCN(CC1)Cc1ccccc1O
• InChI: InChI=1S/C28H29FN4OS/c29-25-12-10-22(11-13-25)20-35-28-31-30-27(33(28)18-21-6-2-1-3-7-21)23-14-16-32(17-15-23)19-24-8-4-5-9-26(24)34/h1-13,23,34H,14-20H2
• InChIKey: MSBYQKNQAHHUQK-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}phenol
• IUPAC传统名: 2-{[4-(4-benzyl-5-{[(4-fluorophenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenol
• 别名: 2-[(4-{4-benzyl-5-[(4-fluorobenzyl)thio]-4H-1,2,4-triazol-3-yl}-1-piperidinyl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 8.279035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6980877
• LogD (pH = 7.4): 4.1946507
• Log P: 4.977699
• 摩尔折射率: 142.6092 cm^3
• 极化性: 53.73695 Å^3
• 极化表面积: 54.18 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: 1
• Log P: 4.13
• LOG S: -7.27
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8