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

• ChemBase编号: 328868
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: n1(c(nnc1SC)CC1CCN(Cc2cocc2)CC1)c1ccccc1
• Canonical SMILES: CSc1nnc(n1c1ccccc1)CC1CCN(CC1)Cc1cocc1
• InChI: InChI=1S/C20H24N4OS/c1-26-20-22-21-19(24(20)18-5-3-2-4-6-18)13-16-7-10-23(11-8-16)14-17-9-12-25-15-17/h2-6,9,12,15-16H,7-8,10-11,13-14H2,1H3
• InChIKey: LHPYSVFSDVWRMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-ylmethyl)-4-{[5-(methylsulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}piperidine
• IUPAC传统名: 1-(furan-3-ylmethyl)-4-{[5-(methylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]methyl}piperidine
• 别名: 1-(3-furylmethyl)-4-{[5-(methylthio)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9636437
• LogD (pH = 7.4): 2.7292414
• Log P: 3.7514365
• 摩尔折射率: 118.3229 cm^3
• 极化性: 41.515327 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.78
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6