1-(3,5-dimethylphenyl)-4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperazin-2-one

• ChemBase编号: 470855
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1n(cc(n1)CN1CC(=O)N(c2cc(cc(c2)C)C)CC1)c1ccccc1
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-16-10-17(2)12-20(11-16)25-9-8-24(15-21(25)27)13-18-14-26(23-22-18)19-6-4-3-5-7-19/h3-7,10-12,14H,8-9,13,15H2,1-2H3
• InChIKey: ICOJWCUYKFYQNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-[(1-phenyl-1,2,3-triazol-4-yl)methyl]piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.530561
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2983706
• LogD (pH = 7.4): 3.3322763
• Log P: 3.3327262
• 摩尔折射率: 106.3884 cm^3
• 极化性: 40.855915 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.51
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4