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

• ChemBase编号: 842254
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: n1n(cc(n1)CN1CCOCC1)C1CCN(c2ncccn2)CC1
• Canonical SMILES: O1CCN(CC1)Cc1nnn(c1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H23N7O/c1-4-17-16(18-5-1)22-6-2-15(3-7-22)23-13-14(19-20-23)12-21-8-10-24-11-9-21/h1,4-5,13,15H,2-3,6-12H2
• InChIKey: VPXVMJXHDIMJRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.38423142
• LogD (pH = 7.4): 0.4961772
• Log P: 0.49780023
• 摩尔折射率: 102.9733 cm^3
• 极化性: 34.325985 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: -0.32
• LOG S: -1.63
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 4