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

• ChemBase编号: 430677
• 分子式: C25H27N5S2
• 平均质量: 461.64538
• 单一同位素质量: 461.17078789
• SMILES: n1(c(nnc1SCc1cnccc1)C1CCN(Cc2sccc2)CC1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cn1c(nnc1C1CCN(CC1)Cc1cccs1)SCc1cccnc1
• InChI: InChI=1S/C25H27N5S2/c1-2-6-20(7-3-1)17-30-24(27-28-25(30)32-19-21-8-4-12-26-16-21)22-10-13-29(14-11-22)18-23-9-5-15-31-23/h1-9,12,15-16,22H,10-11,13-14,17-19H2
• InChIKey: DZZXDKPKLLZHOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({4-benzyl-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]pyridine
• IUPAC传统名: 3-[({4-benzyl-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl}sulfanyl)methyl]pyridine
• 别名: 3-[({4-benzyl-5-[1-(2-thienylmethyl)-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): 1.71394
• LogD (pH = 7.4): 3.501252
• Log P: 4.8050084
• 摩尔折射率: 135.1449 cm^3
• 极化性: 51.238197 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.03
• LOG S: -6.03
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8