N-(4-acetylphenyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carboxamide

• ChemBase编号: 513865
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C(=O)(N1CCC(c2n(ccn2)C)CC1)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C18H22N4O2/c1-13(23)14-3-5-16(6-4-14)20-18(24)22-10-7-15(8-11-22)17-19-9-12-21(17)2/h3-6,9,12,15H,7-8,10-11H2,1-2H3,(H,20,24)
• InChIKey: WQPUBEXXTLYPCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-acetylphenyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-acetylphenyl)-4-(1-methylimidazol-2-yl)piperidine-1-carboxamide
• 别名: N-(4-acetylphenyl)-4-(1-methyl-1H-imidazol-2-yl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.866957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.68449324
• LogD (pH = 7.4): 1.3477484
• Log P: 1.3803833
• 摩尔折射率: 93.8823 cm^3
• 极化性: 34.889603 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.37
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3