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

• ChemBase编号: 390131
• 分子式: C16H19F3N4S
• 平均质量: 356.4090696
• 单一同位素质量: 356.12825229
• SMILES: n1(c(nnc1SCc1c(cc(c(c1)F)F)F)CC1CCNCC1)C
• Canonical SMILES: Fc1cc(F)c(cc1CSc1nnc(n1C)CC1CCNCC1)F
• InChI: InChI=1S/C16H19F3N4S/c1-23-15(6-10-2-4-20-5-3-10)21-22-16(23)24-9-11-7-13(18)14(19)8-12(11)17/h7-8,10,20H,2-6,9H2,1H3
• InChIKey: VROWAIVSDBQIQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-5-{[(2,4,5-trifluorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 4-[(4-methyl-5-{[(2,4,5-trifluorophenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 4-({4-methyl-5-[(2,4,5-trifluorobenzyl)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): -0.33737072
• LogD (pH = 7.4): 0.11994769
• Log P: 2.8945124
• 摩尔折射率: 91.1163 cm^3
• 极化性: 33.416492 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.52
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 5