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

• ChemBase编号: 720119
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n1(ncnc1)c1ccc(CN2C[C@H]([C@@H](CC2)c2ccc(cc2)F)O)cc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)Cc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C20H21FN4O/c21-17-5-3-16(4-6-17)19-9-10-24(12-20(19)26)11-15-1-7-18(8-2-15)25-14-22-13-23-25/h1-8,13-14,19-20,26H,9-12H2/t19-,20+/m0/s1
• InChIKey: KIGWWJAMAZSHMR-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.476266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33301294
• LogD (pH = 7.4): 1.3547599
• Log P: 2.7308826
• 摩尔折射率: 100.423 cm^3
• 极化性: 38.14747 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: 3.17
• LOG S: -3.47
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4