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

• ChemBase编号: 495416
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n1(c(nnc1C1CCN(Cc2ncc[nH]2)CC1)CN1CCOCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ncc[nH]1)CN1CCOCC1
• InChI: InChI=1S/C17H27N7O/c1-22-16(13-24-8-10-25-11-9-24)20-21-17(22)14-2-6-23(7-3-14)12-15-18-4-5-19-15/h4-5,14H,2-3,6-13H2,1H3,(H,18,19)
• InChIKey: PKHDVZBSKTWPGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618489
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1780005
• LogD (pH = 7.4): -0.92576575
• Log P: -0.79707694
• 摩尔折射率: 98.1313 cm^3
• 极化性: 36.910774 Å^3
• 极化表面积: 75.1 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: 6
• 质子供体: 1
• Log P: -0.28
• LOG S: -1.78
• 极化表面积: 75.1 Å^2
• 可自由旋转的化学键: 5