3-methyl-1-{1-[5-(naphthalen-1-yl)-1,2,4-triazin-3-yl]piperidin-3-yl}butan-1-one

• ChemBase编号: 735362
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(nc(c2c3c(ccc2)cccc3)cnn1)N1CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)c1nncc(n1)c1cccc2c1cccc2)C
• InChI: InChI=1S/C23H26N4O/c1-16(2)13-22(28)18-9-6-12-27(15-18)23-25-21(14-24-26-23)20-11-5-8-17-7-3-4-10-19(17)20/h3-5,7-8,10-11,14,16,18H,6,9,12-13,15H2,1-2H3
• InChIKey: JYNISKBTRUMRPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{1-[5-(naphthalen-1-yl)-1,2,4-triazin-3-yl]piperidin-3-yl}butan-1-one
• IUPAC传统名: 3-methyl-1-{1-[5-(naphthalen-1-yl)-1,2,4-triazin-3-yl]piperidin-3-yl}butan-1-one
• 别名: 3-methyl-1-{1-[5-(1-naphthyl)-1,2,4-triazin-3-yl]-3-piperidinyl}-1-butanone

理论计算性质

JChem

• Acid pKa: 19.670746
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.8700385
• LogD (pH = 7.4): 4.8701143
• Log P: 4.8701153
• 摩尔折射率: 113.7301 cm^3
• 极化性: 45.091927 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.89
• LOG S: -5.65
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4