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

• ChemBase编号: 316536
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N1CC(C(=O)C)CCC1
• Canonical SMILES: CC(=O)C1CCCN(C1)C(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H24N4O2/c1-17(28)20-13-8-14-26(15-20)23(29)21-16-27(25-24-21)22(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12,16,20,22H,8,13-15H2,1H3
• InChIKey: ITPLWHIXPMMRSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.252058
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7714295
• LogD (pH = 7.4): 3.7714298
• Log P: 3.7714298
• 摩尔折射率: 122.4926 cm^3
• 极化性: 42.277786 Å^3
• 极化表面积: 68.09 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: 0
• Log P: 2.24
• LOG S: -4.6
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5