1-methyl-4-{4-phenyl-5-[2-(prop-2-en-1-yloxy)phenyl]-1H-imidazol-1-yl}piperidine

• ChemBase编号: 599414
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: c1(n(cnc1c1ccccc1)C1CCN(CC1)C)c1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1c1n(cnc1c1ccccc1)C1CCN(CC1)C
• InChI: InChI=1S/C24H27N3O/c1-3-17-28-22-12-8-7-11-21(22)24-23(19-9-5-4-6-10-19)25-18-27(24)20-13-15-26(2)16-14-20/h3-12,18,20H,1,13-17H2,2H3
• InChIKey: BBRRBEVYLZHVBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{4-phenyl-5-[2-(prop-2-en-1-yloxy)phenyl]-1H-imidazol-1-yl}piperidine
• IUPAC传统名: 1-methyl-4-{4-phenyl-5-[2-(prop-2-en-1-yloxy)phenyl]imidazol-1-yl}piperidine
• 别名: 4-{5-[2-(allyloxy)phenyl]-4-phenyl-1H-imidazol-1-yl}-1-methylpiperidine

理论计算性质

Provided by Chembridge

• LOG S: -4.22
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 3.87

JChem

• 摩尔折射率: 114.7644 cm^3
• 极化性: 46.935974 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.85743725
• LogD (pH = 7.4): 2.3975925
• Log P: 4.2791386