4-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-1-phenylpiperazin-2-one

• ChemBase编号: 334807
• 分子式: C24H21N5O2
• 平均质量: 411.45584
• 单一同位素质量: 411.16952494
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C24H21N5O2/c30-23-17-27(13-14-29(23)20-10-2-1-3-11-20)24(31)22-16-28(26-25-22)15-19-9-6-8-18-7-4-5-12-21(18)19/h1-12,16H,13-15,17H2
• InChIKey: JRBSHEDCDCYOJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carbonyl]-1-phenylpiperazin-2-one
• 别名: 4-{[1-(1-naphthylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.289976
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0228488
• LogD (pH = 7.4): 3.0228488
• Log P: 3.022849
• 摩尔折射率: 128.3898 cm^3
• 极化性: 45.385654 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.82
• LOG S: -4.47
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4