1-[(1-methyl-1H-imidazol-5-yl)methyl]-3-(3-methylphenyl)piperidine

• ChemBase编号: 790219
• 分子式: C17H23N3
• 平均质量: 269.38462
• 单一同位素质量: 269.18919775
• SMILES: c1(n(cnc1)C)CN1CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)Cc1cncn1C
• InChI: InChI=1S/C17H23N3/c1-14-5-3-6-15(9-14)16-7-4-8-20(11-16)12-17-10-18-13-19(17)2/h3,5-6,9-10,13,16H,4,7-8,11-12H2,1-2H3
• InChIKey: DLFYRDUPPQQGHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-5-yl)methyl]-3-(3-methylphenyl)piperidine
• IUPAC传统名: 1-[(3-methylimidazol-4-yl)methyl]-3-(3-methylphenyl)piperidine
• 别名: 1-[(1-methyl-1H-imidazol-5-yl)methyl]-3-(3-methylphenyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.17055328
• LogD (pH = 7.4): 1.4237626
• Log P: 2.8024142
• 摩尔折射率: 84.0795 cm^3
• 极化性: 32.054718 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.1
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3