1-{1-[5-(2-methylphenyl)-1,2,4-triazin-3-yl]piperidin-3-yl}propan-1-one

• ChemBase编号: 325077
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(nc(c2c(C)cccc2)cnn1)N1CC(C(=O)CC)CCC1
• Canonical SMILES: CCC(=O)C1CCCN(C1)c1nncc(n1)c1ccccc1C
• InChI: InChI=1S/C18H22N4O/c1-3-17(23)14-8-6-10-22(12-14)18-20-16(11-19-21-18)15-9-5-4-7-13(15)2/h4-5,7,9,11,14H,3,6,8,10,12H2,1-2H3
• InChIKey: XYMFUOGSQCIETJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(2-methylphenyl)-1,2,4-triazin-3-yl]piperidin-3-yl}propan-1-one
• IUPAC传统名: 1-{1-[5-(2-methylphenyl)-1,2,4-triazin-3-yl]piperidin-3-yl}propan-1-one
• 别名: 1-{1-[5-(2-methylphenyl)-1,2,4-triazin-3-yl]-3-piperidinyl}-1-propanone

理论计算性质

JChem

• Acid pKa: 19.461863
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.662361
• LogD (pH = 7.4): 3.6624706
• Log P: 3.662472
• 摩尔折射率: 93.1715 cm^3
• 极化性: 35.598286 Å^3
• 极化表面积: 58.98 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: 2.98
• LOG S: -4.2
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3