1-[(3,4-dimethylphenyl)methyl]-3-(1-ethyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 475376
• 分子式: C19H27N3
• 平均质量: 297.43778
• 单一同位素质量: 297.22049788
• SMILES: c1(C2CN(Cc3cc(c(cc3)C)C)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H27N3/c1-4-22-11-9-20-19(22)18-6-5-10-21(14-18)13-17-8-7-15(2)16(3)12-17/h7-9,11-12,18H,4-6,10,13-14H2,1-3H3
• InChIKey: XOVDNLQRONKAFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)methyl]-3-(1-ethyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-[(3,4-dimethylphenyl)methyl]-3-(1-ethylimidazol-2-yl)piperidine
• 别名: 1-(3,4-dimethylbenzyl)-3-(1-ethyl-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): 0.1351808
• LogD (pH = 7.4): 1.99643
• Log P: 3.9521737
• 摩尔折射率: 93.3661 cm^3
• 极化性: 35.6662 Å^3
• 极化表面积: 21.06 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: 3.45
• LOG S: -3.31
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4