1-(furan-3-ylmethyl)-4-[4-(oxolan-2-ylmethyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 566281
• 分子式: C25H32N4O2S
• 平均质量: 452.61218
• 单一同位素质量: 452.22459728
• SMILES: n1(c(nnc1SCCc1ccccc1)C1CCN(Cc2cocc2)CC1)CC1OCCC1
• Canonical SMILES: C1COC(C1)Cn1c(SCCc2ccccc2)nnc1C1CCN(CC1)Cc1cocc1
• InChI: InChI=1S/C25H32N4O2S/c1-2-5-20(6-3-1)11-16-32-25-27-26-24(29(25)18-23-7-4-14-31-23)22-8-12-28(13-9-22)17-21-10-15-30-19-21/h1-3,5-6,10,15,19,22-23H,4,7-9,11-14,16-18H2
• InChIKey: DYQKFAXVVBKDSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-ylmethyl)-4-[4-(oxolan-2-ylmethyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(furan-3-ylmethyl)-4-[4-(oxolan-2-ylmethyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(3-furylmethyl)-4-[5-[(2-phenylethyl)thio]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6494491
• LogD (pH = 7.4): 3.4226456
• Log P: 4.232822
• 摩尔折射率: 131.3224 cm^3
• 极化性: 49.848263 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.04
• LOG S: -5.68
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 9