1-(1H-imidazol-4-ylmethyl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 634370
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: C(=O)(Nc1ccc(c2cc(ccc2)C)cc1)C1CCN(Cc2nc[nH]c2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1c[nH]cn1)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C23H26N4O/c1-17-3-2-4-20(13-17)18-5-7-21(8-6-18)26-23(28)19-9-11-27(12-10-19)15-22-14-24-16-25-22/h2-8,13-14,16,19H,9-12,15H2,1H3,(H,24,25)(H,26,28)
• InChIKey: PBLVTBBTHNFQEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.874348
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6940811
• LogD (pH = 7.4): 3.1833658
• Log P: 3.5457036
• 摩尔折射率: 113.8699 cm^3
• 极化性: 44.37707 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: 3.25
• LOG S: -4.71
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5