N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 524733
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(c2n(nc1)CCCC2)C(=O)N[C@H]1[C@H](CN(CC1)C)Cc1ccccc1
• Canonical SMILES: CN1CC[C@H]([C@H](C1)Cc1ccccc1)NC(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C21H28N4O/c1-24-12-10-19(17(15-24)13-16-7-3-2-4-8-16)23-21(26)18-14-22-25-11-6-5-9-20(18)25/h2-4,7-8,14,17,19H,5-6,9-13,15H2,1H3,(H,23,26)/t17-,19+/m0/s1
• InChIKey: GWJNGGJCQYICJJ-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.820418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.80514896
• LogD (pH = 7.4): 0.8853513
• Log P: 2.2530441
• 摩尔折射率: 116.0431 cm^3
• 极化性: 39.735794 Å^3
• 极化表面积: 50.16 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: 2.48
• LOG S: -3.89
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4