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

• ChemBase编号: 542180
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1([C@H]2C[C@H](C1)CC2)CCC(=O)N1CCC(CC1)CCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)C(=O)CCN1C[C@H]2C[C@H]1CC2
• InChI: InChI=1S/C23H33N3O2/c27-22(24-20-4-2-1-3-5-20)9-7-18-10-13-25(14-11-18)23(28)12-15-26-17-19-6-8-21(26)16-19/h1-5,18-19,21H,6-17H2,(H,24,27)/t19-,21-/m1/s1
• InChIKey: NFVJIOISAQICCK-TZIWHRDSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.203872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9334145
• LogD (pH = 7.4): 0.2178195
• Log P: 2.487731
• 摩尔折射率: 112.7752 cm^3
• 极化性: 43.381134 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.34
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7