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

• ChemBase编号: 554208
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: C1(=O)C(O)(CNCc2c3n(nc2)cccc3)CCCN1CCCc1ccccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1cnn2c1cccc2)CCCc1ccccc1
• InChI: InChI=1S/C23H28N4O2/c28-22-23(29,18-24-16-20-17-25-27-15-5-4-11-21(20)27)12-7-14-26(22)13-6-10-19-8-2-1-3-9-19/h1-5,8-9,11,15,17,24,29H,6-7,10,12-14,16,18H2
• InChIKey: SLXIHFZYSMWTPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451611
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.03631631
• LogD (pH = 7.4): 1.6785078
• Log P: 2.6412373
• 摩尔折射率: 124.438 cm^3
• 极化性: 44.587883 Å^3
• 极化表面积: 69.87 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: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.38
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 8