N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 728995
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(C(=O)N(CC2CCN(Cc3ccccc3)CC2)C)c2n(nc1)CCCC2
• Canonical SMILES: CN(C(=O)c1cnn2c1CCCC2)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-24(22(27)20-15-23-26-12-6-5-9-21(20)26)16-19-10-13-25(14-11-19)17-18-7-3-2-4-8-18/h2-4,7-8,15,19H,5-6,9-14,16-17H2,1H3
• InChIKey: FCUYSSYONRCDPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-N-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.72
• 极化表面积: 41.37 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.59072936
• LogD (pH = 7.4): 1.0083323
• Log P: 2.6040978
• 摩尔折射率: 121.258 cm^3
• 极化性: 41.576485 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5