1-[(4-methyl-1H-imidazol-5-yl)methyl]-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 693642
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1(c(nc[nH]1)C)CN1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: Cc1cccc(c1)c1ccc(cc1)NC(=O)C1CCN(CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C24H28N4O/c1-17-4-3-5-21(14-17)19-6-8-22(9-7-19)27-24(29)20-10-12-28(13-11-20)15-23-18(2)25-16-26-23/h3-9,14,16,20H,10-13,15H2,1-2H3,(H,25,26)(H,27,29)
• InChIKey: WKEKVOSOYIFZEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(5-methyl-3H-imidazol-4-yl)methyl]-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• 别名: N-(3'-methylbiphenyl-4-yl)-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.722655
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.93276596
• LogD (pH = 7.4): 2.7800844
• Log P: 3.515603
• 摩尔折射率: 118.8611 cm^3
• 极化性: 46.144535 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 3.71
• LOG S: -5.2
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5