N-[(1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]acetamide

• ChemBase编号: 833525
• 分子式: C25H36N4O
• 平均质量: 408.57954
• 单一同位素质量: 408.28891179
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C25H36N4O/c1-19(30)26-15-20-7-6-14-29(16-20)18-24-17-28(2)27-25(24)23-12-10-22(11-13-23)21-8-4-3-5-9-21/h10-13,17,20-21H,3-9,14-16,18H2,1-2H3,(H,26,30)
• InChIKey: PHUXNENBROMIGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}piperidin-3-yl)methyl]acetamide
• 别名: N-[(1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.947717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8984856
• LogD (pH = 7.4): 2.5516984
• Log P: 4.0227494
• 摩尔折射率: 134.0047 cm^3
• 极化性: 48.701954 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: 3.92
• LOG S: -5.41
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6