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

• ChemBase编号: 675921
• 分子式: C25H30FN5OS
• 平均质量: 467.6020032
• 单一同位素质量: 467.21550983
• SMILES: n1(c(nnc1SCc1ccc(F)cc1)C1CCN(Cc2ncccc2)CC1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)CSc1nnc(n1CC1CCCO1)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C25H30FN5OS/c26-21-8-6-19(7-9-21)18-33-25-29-28-24(31(25)17-23-5-3-15-32-23)20-10-13-30(14-11-20)16-22-4-1-2-12-27-22/h1-2,4,6-9,12,20,23H,3,5,10-11,13-18H2
• InChIKey: YNYXXAUVHIYVLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9298757
• LogD (pH = 7.4): 3.5165877
• Log P: 3.8104167
• 摩尔折射率: 131.5913 cm^3
• 极化性: 49.977436 Å^3
• 极化表面积: 56.07 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: 6
• 质子供体: 0
• Log P: 1.98
• LOG S: -6.1
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8