N,N-diethyl-1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 787961
• 分子式: C28H36N4O
• 平均质量: 444.61164
• 单一同位素质量: 444.28891179
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1CCC(C(=O)N(CC)CC)CC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C)CC
• InChI: InChI=1S/C28H36N4O/c1-5-31(6-2)28(33)23-14-16-30(17-15-23)19-25-20-32(26-12-10-21(3)11-13-26)29-27(25)24-9-7-8-22(4)18-24/h7-13,18,20,23H,5-6,14-17,19H2,1-4H3
• InChIKey: WMVCOGCLCSHZFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}piperidine-4-carboxamide
• 别名: N,N-diethyl-1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3965733
• LogD (pH = 7.4): 4.069906
• Log P: 5.4875154
• 摩尔折射率: 137.3037 cm^3
• 极化性: 54.241062 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.95
• LOG S: -5.92
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5