N-[1-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)-2-phenylethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 692480
• 分子式: C31H38N4O2
• 平均质量: 498.65902
• 单一同位素质量: 498.29947648
• SMILES: c1(C(=O)N(C(C2CCN(Cc3ccc(C#CC(O)(C)C)cc3)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)Cc1ccc(cc1)C#CC(O)(C)C)Cc1ccccc1)C
• InChI: InChI=1S/C31H38N4O2/c1-31(2,37)18-14-24-10-12-26(13-11-24)23-35-20-15-27(16-21-35)29(22-25-8-6-5-7-9-25)34(4)30(36)28-17-19-33(3)32-28/h5-13,17,19,27,29,37H,15-16,20-23H2,1-4H3
• InChIKey: PREVSEQKHSABLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)-2-phenylethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-(1-{1-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-4-piperidinyl}-2-phenylethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.4956589
• Log P: 4.773376
• 摩尔折射率: 158.8855 cm^3
• 极化性: 57.027977 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.715978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7783355

Provided by Chembridge

• Log P: 3.09
• LOG S: -6.93
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 1