N-{1-[1-(3,3-dimethylcyclohexyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenylpropanamide

• ChemBase编号: 765998
• 分子式: C25H36N4O
• 平均质量: 408.57954
• 单一同位素质量: 408.28891179
• SMILES: c1(n(ncc1)C1CCN(C2CC(CCC2)(C)C)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C1CCCC(C1)(C)C)CCc1ccccc1
• InChI: InChI=1S/C25H36N4O/c1-25(2)15-6-9-22(19-25)28-17-13-21(14-18-28)29-23(12-16-26-29)27-24(30)11-10-20-7-4-3-5-8-20/h3-5,7-8,12,16,21-22H,6,9-11,13-15,17-19H2,1-2H3,(H,27,30)
• InChIKey: QFJZCFOQBLFBPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3,3-dimethylcyclohexyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenylpropanamide
• IUPAC传统名: N-{2-[1-(3,3-dimethylcyclohexyl)piperidin-4-yl]pyrazol-3-yl}-3-phenylpropanamide
• 别名: N-{1-[1-(3,3-dimethylcyclohexyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.518302
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9403027
• LogD (pH = 7.4): 1.6212819
• Log P: 4.4201584
• 摩尔折射率: 133.8896 cm^3
• 极化性: 47.39436 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.82
• LOG S: -6.93
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6