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

• ChemBase编号: 833414
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(nc(c2ccc(cc2)OC)cnn1)N1CC(C(=O)CC)CCC1
• Canonical SMILES: CCC(=O)C1CCCN(C1)c1nncc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C18H22N4O2/c1-3-17(23)14-5-4-10-22(12-14)18-20-16(11-19-21-18)13-6-8-15(24-2)9-7-13/h6-9,11,14H,3-5,10,12H2,1-2H3
• InChIKey: FTYYHOSMXTYYIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.456211
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9912403
• LogD (pH = 7.4): 2.9913776
• Log P: 2.9913793
• 摩尔折射率: 94.5935 cm^3
• 极化性: 36.338757 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.51
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 3