1-[(3-acetylphenyl)methyl]-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 406296
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(Cc3cc(C(=O)C)ccc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cccc(c1)C(=O)C)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C26H30N4O2/c1-18-15-19(2)30(28-18)25-9-7-24(8-10-25)27-26(32)22-11-13-29(14-12-22)17-21-5-4-6-23(16-21)20(3)31/h4-10,15-16,22H,11-14,17H2,1-3H3,(H,27,32)
• InChIKey: RCXGNSQQSCIDLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-acetylphenyl)methyl]-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(3-acetylphenyl)methyl]-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(3-acetylbenzyl)-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.163705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2101035
• LogD (pH = 7.4): 2.917814
• Log P: 3.3964527
• 摩尔折射率: 129.7656 cm^3
• 极化性: 49.15105 Å^3
• 极化表面积: 67.23 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: 5
• 质子供体: 1
• Log P: 3.42
• LOG S: -5.95
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6