1-(furan-3-ylmethyl)-4-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine

• ChemBase编号: 818917
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: n1(c(nnc1SCCOC)C1CCN(Cc2cocc2)CC1)C
• Canonical SMILES: COCCSc1nnc(n1C)C1CCN(CC1)Cc1cocc1
• InChI: InChI=1S/C16H24N4O2S/c1-19-15(17-18-16(19)23-10-9-21-2)14-3-6-20(7-4-14)11-13-5-8-22-12-13/h5,8,12,14H,3-4,6-7,9-11H2,1-2H3
• InChIKey: VLINRIVIQGSLIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-ylmethyl)-4-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-(furan-3-ylmethyl)-4-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}piperidine
• 别名: 1-(3-furylmethyl)-4-{5-[(2-methoxyethyl)thio]-4-methyl-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): -0.9877612
• LogD (pH = 7.4): 0.7855401
• Log P: 1.5982156
• 摩尔折射率: 94.8976 cm^3
• 极化性: 35.552483 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.28
• LOG S: -2.71
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6