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

• ChemBase编号: 384508
• 分子式: C17H21FN8
• 平均质量: 356.4006432
• 单一同位素质量: 356.18732093
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)c1c(F)cccc1)Cn1nnnc1
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)Cn1cnnn1)c1ccccc1F
• InChI: InChI=1S/C17H21FN8/c1-24-8-6-13(7-9-24)10-16-20-17(11-25-12-19-22-23-25)26(21-16)15-5-3-2-4-14(15)18/h2-5,12-13H,6-11H2,1H3
• InChIKey: NFIURCHWMOHXHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4085875
• LogD (pH = 7.4): 0.27878162
• Log P: 1.8053147
• 摩尔折射率: 110.1522 cm^3
• 极化性: 36.24986 Å^3
• 极化表面积: 77.55 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: 6
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.58
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5