{1-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-3-yl}methanol

• ChemBase编号: 499749
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c27-16-17-8-7-13-25(14-17)22(28)20-15-26(24-23-20)21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,15,17,21,27H,7-8,13-14,16H2
• InChIKey: FVSCLKDIRHBMCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.033003
• LogD (pH = 7.4): 3.033003
• Log P: 3.033003
• 摩尔折射率: 119.1571 cm^3
• 极化性: 40.983135 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: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -5.18
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5