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

• ChemBase编号: 469530
• 分子式: C25H27N5S2
• 平均质量: 461.64538
• 单一同位素质量: 461.17078789
• SMILES: n1(c(nnc1SCc1cnccc1)C1CCN(Cc2cscc2)CC1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cn1c(nnc1C1CCN(CC1)Cc1cscc1)SCc1cccnc1
• InChI: InChI=1S/C25H27N5S2/c1-2-5-20(6-3-1)17-30-24(27-28-25(30)32-19-21-7-4-11-26-15-21)23-8-12-29(13-9-23)16-22-10-14-31-18-22/h1-7,10-11,14-15,18,23H,8-9,12-13,16-17,19H2
• InChIKey: HOXOMDBGTIZLIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -6.05
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 3.03

JChem

• 摩尔折射率: 135.3608 cm^3
• 极化性: 51.235523 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: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7529417
• LogD (pH = 7.4): 3.587504
• Log P: 4.672569