4-({5-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine

• ChemBase编号: 353134
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: n1(c(nnc1C1CCN(c2nc(ccn2)OC)CC1)CN1CCOCC1)C
• Canonical SMILES: COc1ccnc(n1)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C18H27N7O2/c1-23-15(13-24-9-11-27-12-10-24)21-22-17(23)14-4-7-25(8-5-14)18-19-6-3-16(20-18)26-2/h3,6,14H,4-5,7-13H2,1-2H3
• InChIKey: GZDRKAHNINCBRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({5-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-({5-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.48118353
• LogD (pH = 7.4): 0.60522574
• Log P: 0.6069357
• 摩尔折射率: 105.1224 cm^3
• 极化性: 38.630558 Å^3
• 极化表面积: 81.43 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: 7
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.4
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 5