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

• ChemBase编号: 759584
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(nc(nn1Cc1ccccc1)CC1CCN(CC1)C)CN1CCOCC1
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)CN1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C21H31N5O/c1-24-9-7-18(8-10-24)15-20-22-21(17-25-11-13-27-14-12-25)26(23-20)16-19-5-3-2-4-6-19/h2-6,18H,7-17H2,1H3
• InChIKey: OWGYOGROLNEYLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9406605
• LogD (pH = 7.4): 0.80584675
• Log P: 2.3324661
• 摩尔折射率: 120.6181 cm^3
• 极化性: 41.914246 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.83
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6