4-(1-methyl-1H-imidazol-2-yl)-1-{2-[(4-methylphenyl)methyl]benzoyl}piperidine

• ChemBase编号: 634276
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: C(=O)(N1CCC(c2n(ccn2)C)CC1)c1c(Cc2ccc(cc2)C)cccc1
• Canonical SMILES: Cc1ccc(cc1)Cc1ccccc1C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C24H27N3O/c1-18-7-9-19(10-8-18)17-21-5-3-4-6-22(21)24(28)27-14-11-20(12-15-27)23-25-13-16-26(23)2/h3-10,13,16,20H,11-12,14-15,17H2,1-2H3
• InChIKey: FSPPWXUENVTKEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-imidazol-2-yl)-1-{2-[(4-methylphenyl)methyl]benzoyl}piperidine
• IUPAC传统名: 4-(1-methylimidazol-2-yl)-1-{2-[(4-methylphenyl)methyl]benzoyl}piperidine
• 别名: 1-[2-(4-methylbenzyl)benzoyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6785364
• LogD (pH = 7.4): 4.341793
• Log P: 4.374427
• 摩尔折射率: 113.7966 cm^3
• 极化性: 42.943165 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.51
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4