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

• ChemBase编号: 443003
• 分子式: C27H28FN5S
• 平均质量: 473.6081232
• 单一同位素质量: 473.20494514
• SMILES: n1(c(nnc1SCc1cnccc1)C1CCN(Cc2ccc(F)cc2)CC1)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCC(CC1)c1nnc(n1Cc1ccccc1)SCc1cccnc1
• InChI: InChI=1S/C27H28FN5S/c28-25-10-8-22(9-11-25)18-32-15-12-24(13-16-32)26-30-31-27(34-20-23-7-4-14-29-17-23)33(26)19-21-5-2-1-3-6-21/h1-11,14,17,24H,12-13,15-16,18-20H2
• InChIKey: ZPURQGRHTSWEHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4108446
• LogD (pH = 7.4): 4.258951
• Log P: 5.0348287
• 摩尔折射率: 138.4714 cm^3
• 极化性: 52.2344 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