3-hydroxy-1-(3-phenylpropyl)-3-[({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)methyl]piperidin-2-one

• ChemBase编号: 614247
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c12n(ncc1CNCC1(C(=O)N(CCCc3ccccc3)CCC1)O)cccn2
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1cnn2c1nccc2)CCCc1ccccc1
• InChI: InChI=1S/C22H27N5O2/c28-21-22(29,17-23-15-19-16-25-27-14-6-11-24-20(19)27)10-5-13-26(21)12-4-9-18-7-2-1-3-8-18/h1-3,6-8,11,14,16,23,29H,4-5,9-10,12-13,15,17H2
• InChIKey: MNDSJXZGKFXQIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(3-phenylpropyl)-3-[({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)methyl]piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(3-phenylpropyl)-3-[({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)methyl]piperidin-2-one
• 别名: 3-hydroxy-1-(3-phenylpropyl)-3-{[(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451414
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7444949
• LogD (pH = 7.4): 0.9887346
• Log P: 1.791027
• 摩尔折射率: 122.2337 cm^3
• 极化性: 43.018925 Å^3
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.35
• LOG S: -3.22
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 8