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

• ChemBase编号: 580444
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: n1(c(nnc1C1CCN(c2c(nccn2)OC)CC1)CN1CCOCC1)C
• Canonical SMILES: COc1nccnc1N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C18H27N7O2/c1-23-15(13-24-9-11-27-12-10-24)21-22-16(23)14-3-7-25(8-4-14)17-18(26-2)20-6-5-19-17/h5-6,14H,3-4,7-13H2,1-2H3
• InChIKey: LAVKPWJSMRYERO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[1-(3-methoxypyrazin-2-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({5-[1-(3-methoxypyrazin-2-yl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-({5-[1-(3-methoxypyrazin-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): -0.06493949
• LogD (pH = 7.4): 0.009732817
• Log P: 0.010772671
• 摩尔折射率: 104.5118 cm^3
• 极化性: 38.631844 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: 1.25
• LOG S: -1.98
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 5