2-phenyl-1-{1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl}ethan-1-ol

• ChemBase编号: 731359
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1(cnnc1)c1ccc(C(=O)N2CCC(C(Cc3ccccc3)O)CC2)cc1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1ccc(cc1)n1cnnc1)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c27-21(14-17-4-2-1-3-5-17)18-10-12-25(13-11-18)22(28)19-6-8-20(9-7-19)26-15-23-24-16-26/h1-9,15-16,18,21,27H,10-14H2
• InChIKey: SQTFFQVECCGFAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-{1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl}ethan-1-ol
• IUPAC传统名: 2-phenyl-1-{1-[4-(1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl}ethanol
• 别名: 2-phenyl-1-{1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-4-piperidinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.834474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9253768
• LogD (pH = 7.4): 1.9255111
• Log P: 1.9255128
• 摩尔折射率: 120.6745 cm^3
• 极化性: 41.662693 Å^3
• 极化表面积: 71.25 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: 1.27
• LOG S: -3.03
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5