1-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 585276
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1(n(ccn1)C)CN1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nccn1C)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C24H28N4O/c1-18-4-3-5-21(16-18)19-6-8-22(9-7-19)26-24(29)20-10-13-28(14-11-20)17-23-25-12-15-27(23)2/h3-9,12,15-16,20H,10-11,13-14,17H2,1-2H3,(H,26,29)
• InChIKey: YLXVPJSTYSVJAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• 别名: N-(3'-methyl-4-biphenylyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.993884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1730657
• LogD (pH = 7.4): 3.5526583
• Log P: 3.7610743
• 摩尔折射率: 118.6158 cm^3
• 极化性: 46.140152 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -5.62
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5