4-({5-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine

• ChemBase编号: 657691
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1C1CCN(c2nc(cnc2C)C)CC1)CN1CCOCC1)C
• Canonical SMILES: Cc1ncc(nc1N1CCC(CC1)c1nnc(n1C)CN1CCOCC1)C
• InChI: InChI=1S/C19H29N7O/c1-14-12-20-15(2)18(21-14)26-6-4-16(5-7-26)19-23-22-17(24(19)3)13-25-8-10-27-11-9-25/h12,16H,4-11,13H2,1-3H3
• InChIKey: GAVHASBAPXORMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({5-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-({5-[1-(3,6-dimethylpyrazin-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.23952603
• LogD (pH = 7.4): -0.16431992
• Log P: -0.16327326
• 摩尔折射率: 106.9181 cm^3
• 极化性: 39.610073 Å^3
• 极化表面积: 72.2 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: 6
• 质子供体: 0
• Log P: 1.04
• LOG S: -1.79
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 4