1-[3-(4-fluorophenyl)phenyl]-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-amine

• ChemBase编号: 434734
• 分子式: C21H24FN5
• 平均质量: 365.4471632
• 单一同位素质量: 365.20157401
• SMILES: n1nc([nH]c1CNC1CCN(c2cc(c3ccc(cc3)F)ccc2)CC1)C
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)N1CCC(CC1)NCc1nnc([nH]1)C
• InChI: InChI=1S/C21H24FN5/c1-15-24-21(26-25-15)14-23-19-9-11-27(12-10-19)20-4-2-3-17(13-20)16-5-7-18(22)8-6-16/h2-8,13,19,23H,9-12,14H2,1H3,(H,24,25,26)
• InChIKey: GXLLIQQWBSBGKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenyl)phenyl]-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-[3-(4-fluorophenyl)phenyl]-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-amine
• 别名: 1-(4'-fluoro-3-biphenylyl)-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 10.442265
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.10470495
• LogD (pH = 7.4): 1.7985967
• Log P: 2.3567579
• 摩尔折射率: 107.5469 cm^3
• 极化性: 41.20225 Å^3
• 极化表面积: 56.84 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: 2
• Log P: 2.83
• LOG S: -3.28
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5