N,N-diethyl-2-(4-{4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carbonyl}-1H-1,2,3-triazol-1-yl)acetamide

• ChemBase编号: 423990
• 分子式: C21H28N6O4
• 平均质量: 428.48482
• 单一同位素质量: 428.21720341
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N1CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)OC)CC
• InChI: InChI=1S/C21H28N6O4/c1-4-24(5-2)20(29)15-27-13-18(22-23-27)21(30)26-11-10-25(19(28)14-26)12-16-6-8-17(31-3)9-7-16/h6-9,13H,4-5,10-12,14-15H2,1-3H3
• InChIKey: ADOGSECKEJPGMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-(4-{4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carbonyl}-1H-1,2,3-triazol-1-yl)acetamide
• IUPAC传统名: N,N-diethyl-2-(4-{4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carbonyl}-1,2,3-triazol-1-yl)acetamide
• 别名: N,N-diethyl-2-(4-{[4-(4-methoxybenzyl)-3-oxo-1-piperazinyl]carbonyl}-1H-1,2,3-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.402063
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.049751148
• LogD (pH = 7.4): 0.049751252
• Log P: 0.049751252
• 摩尔折射率: 125.8226 cm^3
• 极化性: 43.23894 Å^3
• 极化表面积: 100.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.21
• LOG S: -1.01
• 极化表面积: 100.87 Å^2
• 可自由旋转的化学键: 5