N-[1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-3-phenylpropanamide

• ChemBase编号: 389365
• 分子式: C27H36N4O
• 平均质量: 432.60094
• 单一同位素质量: 432.28891179
• SMILES: c1(n(ncc1)C1CCN(CC2=CC[C@@H]3C([C@H]2C3)(C)C)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C)CCc1ccccc1
• InChI: InChI=1S/C27H36N4O/c1-27(2)22-10-9-21(24(27)18-22)19-30-16-13-23(14-17-30)31-25(12-15-28-31)29-26(32)11-8-20-6-4-3-5-7-20/h3-7,9,12,15,22-24H,8,10-11,13-14,16-19H2,1-2H3,(H,29,32)/t22-,24-/m0/s1
• InChIKey: LAMZVIDFDHKFKH-UPVQGACJSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-3-phenylpropanamide
• IUPAC传统名: N-[2-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)pyrazol-3-yl]-3-phenylpropanamide
• 别名: N-[1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.518066
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.75382984
• LogD (pH = 7.4): 2.1932416
• Log P: 4.0732894
• 摩尔折射率: 142.0874 cm^3
• 极化性: 50.111053 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 5.0
• LOG S: -6.92
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7