4-({4-phenyl-5-[(3,3,3-trifluoropropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)piperidine

• ChemBase编号: 864150
• 分子式: C17H21F3N4S
• 平均质量: 370.4356496
• 单一同位素质量: 370.14390235
• SMILES: n1(c(nnc1SCCC(F)(F)F)CC1CCNCC1)c1ccccc1
• Canonical SMILES: FC(CCSc1nnc(n1c1ccccc1)CC1CCNCC1)(F)F
• InChI: InChI=1S/C17H21F3N4S/c18-17(19,20)8-11-25-16-23-22-15(12-13-6-9-21-10-7-13)24(16)14-4-2-1-3-5-14/h1-5,13,21H,6-12H2
• InChIKey: QGZSZNJSGWTMMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-phenyl-5-[(3,3,3-trifluoropropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)piperidine
• IUPAC传统名: 4-({4-phenyl-5-[(3,3,3-trifluoropropyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)piperidine
• 别名: 4-({4-phenyl-5-[(3,3,3-trifluoropropyl)thio]-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: 1
• LogD (pH = 5.5): -0.078624696
• LogD (pH = 7.4): 0.46289262
• Log P: 3.276684
• 摩尔折射率: 105.8533 cm^3
• 极化性: 36.059887 Å^3
• 极化表面积: 42.74 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: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.99
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6