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

• ChemBase编号: 779818
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCOCC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C19H34N6O/c1-22-9-11-24(12-10-22)15-18-20-21-19(23(18)2)16-3-7-25(8-4-16)17-5-13-26-14-6-17/h16-17H,3-15H2,1-2H3
• InChIKey: FQORGQDQZNZKCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -6.0906043
• LogD (pH = 7.4): -2.9286308
• Log P: -0.44944036
• 摩尔折射率: 106.688 cm^3
• 极化性: 40.49526 Å^3
• 极化表面积: 49.66 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: 1.74
• LOG S: -2.32
• 极化表面积: 49.66 Å^2
• 可自由旋转的化学键: 4