N-[1-(1-{3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl}piperidin-4-yl)-1H-pyrazol-5-yl]-3-phenylpropanamide

• ChemBase编号: 830810
• 分子式: C26H35N5O2
• 平均质量: 449.5884
• 单一同位素质量: 449.27907539
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCN2[C@H]3C[C@H](C2)CC3)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)CCN1C[C@H]2C[C@H]1CC2)CCc1ccccc1
• InChI: InChI=1S/C26H35N5O2/c32-25(9-7-20-4-2-1-3-5-20)28-24-10-14-27-31(24)22-11-15-29(16-12-22)26(33)13-17-30-19-21-6-8-23(30)18-21/h1-5,10,14,21-23H,6-9,11-13,15-19H2,(H,28,32)/t21-,23-/m1/s1
• InChIKey: OTFOCALPPAEXNE-FYYLOGMGSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl}piperidin-4-yl)-1H-pyrazol-5-yl]-3-phenylpropanamide
• IUPAC传统名: N-[2-(1-{3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl}piperidin-4-yl)pyrazol-3-yl]-3-phenylpropanamide
• 别名: N-[1-(1-{3-[(1R*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]propanoyl}-4-piperidinyl)-1H-pyrazol-5-yl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.518103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2304193
• LogD (pH = 7.4): -0.07911103
• Log P: 2.1908007
• 摩尔折射率: 140.8035 cm^3
• 极化性: 49.78441 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 2.21
• LOG S: -4.37
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8