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

• ChemBase编号: 611484
• 分子式: C27H28FN5S
• 平均质量: 473.6081232
• 单一同位素质量: 473.20494514
• SMILES: n1(c(nnc1SCc1ccc(F)cc1)C1CCN(Cc2cnccc2)CC1)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CSc1nnc(n1Cc1ccccc1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C27H28FN5S/c28-25-10-8-22(9-11-25)20-34-27-31-30-26(33(27)19-21-5-2-1-3-6-21)24-12-15-32(16-13-24)18-23-7-4-14-29-17-23/h1-11,14,17,24H,12-13,15-16,18-20H2
• InChIKey: XVNCMTSJEVRLEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4446893
• LogD (pH = 7.4): 4.2184157
• Log P: 5.0348287
• 摩尔折射率: 138.4714 cm^3
• 极化性: 52.234432 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: 3.3
• LOG S: -6.47
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8