2-phenyl-1-{1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}ethan-1-ol

• ChemBase编号: 670274
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)N2CCC(C(Cc3ccccc3)O)CC2)cc1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1ccc(cc1)c1n[nH]cn1)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c27-20(14-16-4-2-1-3-5-16)17-10-12-26(13-11-17)22(28)19-8-6-18(7-9-19)21-23-15-24-25-21/h1-9,15,17,20,27H,10-14H2,(H,23,24,25)
• InChIKey: PSZGEAOAVZSCJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-{1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}ethan-1-ol
• IUPAC传统名: 2-phenyl-1-{1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}ethanol
• 别名: 2-phenyl-1-{1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-4-piperidinyl}ethanol

理论计算性质

JChem

• Acid pKa: 9.440708
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0422866
• LogD (pH = 7.4): 3.0385144
• Log P: 3.0423782
• 摩尔折射率: 120.7825 cm^3
• 极化性: 41.657673 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 2.08
• LOG S: -3.72
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5