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

• ChemBase编号: 751377
• 分子式: C20H25FN6
• 平均质量: 368.4511032
• 单一同位素质量: 368.21247305
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)Cc1ccc(F)cc1)c1cn(nc1)C
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)c1cnn(c1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H25FN6/c1-25-9-7-15(8-10-25)11-19-23-20(17-12-22-26(2)14-17)27(24-19)13-16-3-5-18(21)6-4-16/h3-6,12,14-15H,7-11,13H2,1-2H3
• InChIKey: CXXLAQYDAJKZIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14685631
• LogD (pH = 7.4): 1.5401618
• Log P: 3.0677311
• 摩尔折射率: 137.8953 cm^3
• 极化性: 39.715702 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.35
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5