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

• ChemBase编号: 415017
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n1n(cc(n1)CN1CCC(CC1)(c1ccc(cc1)F)O)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C20H21FN4O/c21-17-8-6-16(7-9-17)20(26)10-12-24(13-11-20)14-18-15-25(23-22-18)19-4-2-1-3-5-19/h1-9,15,26H,10-14H2
• InChIKey: NOWAWYAQMLIISZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperidin-4-ol
• IUPAC传统名: 4-(4-fluorophenyl)-1-[(1-phenyl-1,2,3-triazol-4-yl)methyl]piperidin-4-ol
• 别名: 4-(4-fluorophenyl)-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.9683275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4783647
• LogD (pH = 7.4): 2.7099419
• Log P: 2.8100605
• 摩尔折射率: 99.2401 cm^3
• 极化性: 38.22737 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.36
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4