1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-[2-(2-methylphenyl)ethyl]piperidine

• ChemBase编号: 638052
• 分子式: C19H27N3
• 平均质量: 297.43778
• 单一同位素质量: 297.22049788
• SMILES: c1(n(ccn1)C)CN1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1CCC1CCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C19H27N3/c1-16-6-3-4-8-18(16)10-9-17-7-5-12-22(14-17)15-19-20-11-13-21(19)2/h3-4,6,8,11,13,17H,5,7,9-10,12,14-15H2,1-2H3
• InChIKey: QIXZRMGUNHMMPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-[2-(2-methylphenyl)ethyl]piperidine
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-3-[2-(2-methylphenyl)ethyl]piperidine
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-[2-(2-methylphenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5550003
• LogD (pH = 7.4): 3.2089136
• Log P: 3.8447168
• 摩尔折射率: 92.731 cm^3
• 极化性: 35.749462 Å^3
• 极化表面积: 21.06 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: 0
• Log P: 3.93
• LOG S: -4.03
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5