1-(2-methylbenzoyl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}piperidine-4-carboxamide

• ChemBase编号: 862277
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C(=O)(N1CCC(C(=O)NCc2c3n(nc2)cccc3)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1ccccc1C)NCc1cnn2c1cccc2
• InChI: InChI=1S/C22H24N4O2/c1-16-6-2-3-7-19(16)22(28)25-12-9-17(10-13-25)21(27)23-14-18-15-24-26-11-5-4-8-20(18)26/h2-8,11,15,17H,9-10,12-14H2,1H3,(H,23,27)
• InChIKey: RLIRBXUEGWUBKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylbenzoyl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(2-methylbenzoyl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}piperidine-4-carboxamide
• 别名: 1-(2-methylbenzoyl)-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.195296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5288568
• LogD (pH = 7.4): 2.5289133
• Log P: 2.528914
• 摩尔折射率: 119.6043 cm^3
• 极化性: 41.506176 Å^3
• 极化表面积: 66.71 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: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.12
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 4