4-{[1-(3-fluorophenyl)-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

• ChemBase编号: 395914
• 分子式: C17H23FN4S
• 平均质量: 334.4547232
• 单一同位素质量: 334.16274598
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)CSC)c1cc(F)ccc1
• Canonical SMILES: CSCc1nc(nn1c1cccc(c1)F)CC1CCN(CC1)C
• InChI: InChI=1S/C17H23FN4S/c1-21-8-6-13(7-9-21)10-16-19-17(12-23-2)22(20-16)15-5-3-4-14(18)11-15/h3-5,11,13H,6-10,12H2,1-2H3
• InChIKey: YGFUFFKUVQGSBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3-fluorophenyl)-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• IUPAC传统名: 4-{[1-(3-fluorophenyl)-5-[(methylsulfanyl)methyl]-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• 别名: 4-({1-(3-fluorophenyl)-5-[(methylthio)methyl]-1H-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.14795119
• LogD (pH = 7.4): 1.8367589
• Log P: 3.3591247
• 摩尔折射率: 95.6569 cm^3
• 极化性: 36.525337 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 3.4
• LOG S: -3.53
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5