{4-benzyl-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}methanol

• ChemBase编号: 537437
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)N1CCC(Cc2ccccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1ccccc1c1nc[nH]n1)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c27-15-22(14-17-6-2-1-3-7-17)10-12-26(13-11-22)21(28)19-9-5-4-8-18(19)20-23-16-24-25-20/h1-9,16,27H,10-15H2,(H,23,24,25)
• InChIKey: GOSNTECSWSXPND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-benzyl-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}methanol
• IUPAC传统名: {4-benzyl-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}methanol
• 别名: {4-benzyl-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 8.823862
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9928255
• LogD (pH = 7.4): 2.9773052
• Log P: 2.9930673
• 摩尔折射率: 120.8388 cm^3
• 极化性: 41.664146 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: 1.34
• LOG S: -3.09
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5