{3-[(2-fluorophenyl)methyl]-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-3-yl}methanol

• ChemBase编号: 712911
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c1(n(nnn1)c1ccccc1)N1CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nnnn1c1ccccc1)Cc1ccccc1F
• InChI: InChI=1S/C20H22FN5O/c21-18-10-5-4-7-16(18)13-20(15-27)11-6-12-25(14-20)19-22-23-24-26(19)17-8-2-1-3-9-17/h1-5,7-10,27H,6,11-15H2
• InChIKey: QDUFAHZPWYMSEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2-fluorophenyl)methyl]-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2-fluorophenyl)methyl]-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidin-3-yl}methanol
• 别名: [3-(2-fluorobenzyl)-1-(1-phenyl-1H-tetrazol-5-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.059487
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.836607
• LogD (pH = 7.4): 3.8366072
• Log P: 3.8366072
• 摩尔折射率: 104.5936 cm^3
• 极化性: 38.750435 Å^3
• 极化表面积: 67.07 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: 1
• Log P: 2.91
• LOG S: -4.36
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5