N-{2-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}-2-(4-phenylphenyl)acetamide

• ChemBase编号: 599728
• 分子式: C24H28N6O2
• 平均质量: 432.51812
• 单一同位素质量: 432.22737417
• SMILES: c1(nnn(c1)CCNC(=O)Cc1ccc(c2ccccc2)cc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nnn(c1)CCNC(=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H28N6O2/c1-28-13-15-29(16-14-28)24(32)22-18-30(27-26-22)12-11-25-23(31)17-19-7-9-21(10-8-19)20-5-3-2-4-6-20/h2-10,18H,11-17H2,1H3,(H,25,31)
• InChIKey: SIRHIBBQVVQURC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}-2-(4-phenylphenyl)acetamide
• IUPAC传统名: N-{2-[4-(4-methylpiperazine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl}-2-(4-phenylphenyl)acetamide
• 别名: 2-(4-biphenylyl)-N-(2-{4-[(4-methyl-1-piperazinyl)carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)acetamide

理论计算性质

JChem

• 摩尔折射率: 135.12 cm^3
• 极化性: 48.217243 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.3993225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9043625
• LogD (pH = 7.4): 1.9879131
• Log P: 2.0546203

Provided by Chembridge

• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.26