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

• ChemBase编号: 450901
• 分子式: C25H32N4O2S
• 平均质量: 452.61218
• 单一同位素质量: 452.22459728
• SMILES: n1(c(nnc1SCCc1ccccc1)C1CCN(Cc2occc2)CC1)CC1OCCC1
• Canonical SMILES: C1COC(C1)Cn1c(SCCc2ccccc2)nnc1C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C25H32N4O2S/c1-2-6-20(7-3-1)12-17-32-25-27-26-24(29(25)19-23-9-5-16-31-23)21-10-13-28(14-11-21)18-22-8-4-15-30-22/h1-4,6-8,15,21,23H,5,9-14,16-19H2
• InChIKey: REHUSFJEHWZTKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-4-[4-(oxolan-2-ylmethyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(furan-2-ylmethyl)-4-[4-(oxolan-2-ylmethyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2-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): 1.5293286
• LogD (pH = 7.4): 3.3035011
• Log P: 4.152823
• 摩尔折射率: 131.1999 cm^3
• 极化性: 49.84903 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: -6.1
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 9