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

• ChemBase编号: 825127
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: c1(nnn(c1)CCCNC(=O)Cc1c2c(ccc1)cccc2)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nnn(c1)CCCNC(=O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C23H28N6O2/c1-27-12-14-28(15-13-27)23(31)21-17-29(26-25-21)11-5-10-24-22(30)16-19-8-4-7-18-6-2-3-9-20(18)19/h2-4,6-9,17H,5,10-16H2,1H3,(H,24,30)
• InChIKey: SQURFRDOODUELF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.357715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3061536
• LogD (pH = 7.4): 1.3900596
• Log P: 1.4568315
• 摩尔折射率: 131.2994 cm^3
• 极化性: 46.61588 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.89
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7