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

• ChemBase编号: 658434
• 分子式: C26H32FN5OS
• 平均质量: 481.6285832
• 单一同位素质量: 481.23115989
• SMILES: n1(c(nnc1SCc1ccc(F)cc1)C1CCN(Cc2nc(ccc2)C)CC1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)CSc1nnc(n1CC1CCCO1)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C26H32FN5OS/c1-19-4-2-5-23(28-19)16-31-13-11-21(12-14-31)25-29-30-26(32(25)17-24-6-3-15-33-24)34-18-20-7-9-22(27)10-8-20/h2,4-5,7-10,21,24H,3,6,11-18H2,1H3
• InChIKey: RVGQDKYSWDTFFA-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}-6-methylpyridine
• 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}-6-methylpyridine
• 别名: 2-({4-[5-[(4-fluorobenzyl)thio]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]-1-piperidinyl}methyl)-6-methylpyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9553857
• LogD (pH = 7.4): 3.5904338
• Log P: 3.9417868
• 摩尔折射率: 136.1828 cm^3
• 极化性: 51.741035 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: 2.48
• LOG S: -6.61
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8