2-methoxy-4-({4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 561020
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(c(nnc1)CC1CCN(Cc2cc(c(cc2)O)OC)CC1)c1ccccc1
• Canonical SMILES: COc1cc(ccc1O)CN1CCC(CC1)Cc1nncn1c1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-28-21-13-18(7-8-20(21)27)15-25-11-9-17(10-12-25)14-22-24-23-16-26(22)19-5-3-2-4-6-19/h2-8,13,16-17,27H,9-12,14-15H2,1H3
• InChIKey: OQWGQRIWVYIION-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.940512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11208335
• LogD (pH = 7.4): 1.8823448
• Log P: 2.7091513
• 摩尔折射率: 122.0214 cm^3
• 极化性: 42.86453 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.15
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6