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

• ChemBase编号: 511605
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(c2nccnc2C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1nccnc1C)CN1CCOCC1
• InChI: InChI=1S/C18H27N7O/c1-14-17(20-6-5-19-14)25-7-3-4-15(12-25)18-22-21-16(23(18)2)13-24-8-10-26-11-9-24/h5-6,15H,3-4,7-13H2,1-2H3
• InChIKey: LMIFZBWXNHGUQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 0.61
• LOG S: -1.32
• 极化表面积: 72.2 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.21353996
• LogD (pH = 7.4): -0.13976197
• Log P: -0.13873596
• 摩尔折射率: 102.1726 cm^3
• 极化性: 37.84801 Å^3
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 4