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

• ChemBase编号: 747568
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2cocc2)CC1)C
• Canonical SMILES: Cn1c(SCC2CCCO2)nnc1C1CCN(CC1)Cc1cocc1
• InChI: InChI=1S/C18H26N4O2S/c1-21-17(19-20-18(21)25-13-16-3-2-9-24-16)15-4-7-22(8-5-15)11-14-6-10-23-12-14/h6,10,12,15-16H,2-5,7-9,11,13H2,1H3
• InChIKey: KWQMXMLMCHBALA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-ylmethyl)-4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-(furan-3-ylmethyl)-4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-(3-furylmethyl)-4-{4-methyl-5-[(tetrahydro-2-furanylmethyl)thio]-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): -0.5221295
• LogD (pH = 7.4): 1.251169
• Log P: 2.06378
• 摩尔折射率: 102.1088 cm^3
• 极化性: 38.504654 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.91
• LOG S: -3.46
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6