4-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-4-yl]morpholine

• ChemBase编号: 479119
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c12c(cnn1cc(cn2)CN1CCC(N2CCOCC2)CC1)c1ccccc1
• Canonical SMILES: O1CCN(CC1)C1CCN(CC1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-2-4-19(5-3-1)21-15-24-27-17-18(14-23-22(21)27)16-25-8-6-20(7-9-25)26-10-12-28-13-11-26/h1-5,14-15,17,20H,6-13,16H2
• InChIKey: OHKNVWRMHOTSEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-4-yl]morpholine
• IUPAC传统名: 4-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-4-yl]morpholine
• 别名: 6-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-3-phenylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4392968
• LogD (pH = 7.4): 0.9257074
• Log P: 2.0499005
• 摩尔折射率: 121.9781 cm^3
• 极化性: 44.06677 Å^3
• 极化表面积: 45.9 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: 5
• 质子供体: 0
• Log P: 0.78
• LOG S: -1.61
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 4