2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 491922
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CN2[C@@H]3C[C@H](C2)CC3)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]ncc1c1ccccc1)CN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C22H28N4O/c27-21(15-26-14-16-6-7-19(26)12-16)25-10-8-18(9-11-25)22-20(13-23-24-22)17-4-2-1-3-5-17/h1-5,13,16,18-19H,6-12,14-15H2,(H,23,24)/t16-,19+/m1/s1
• InChIKey: IMTBUZQJRZNLQE-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• 别名: (1S*,4R*)-2-{2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• Acid pKa: 14.289521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5613278
• LogD (pH = 7.4): 1.2092528
• Log P: 2.1747813
• 摩尔折射率: 107.8042 cm^3
• 极化性: 42.596394 Å^3
• 极化表面积: 52.23 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: 3.43
• LOG S: -4.79
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4