4-{4-[1-(4-methoxy-2-methylphenyl)-1H-imidazol-2-yl]-1H-1,2,3-triazol-1-yl}piperidine

• ChemBase编号: 345542
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(c2n(c3c(cc(cc3)OC)C)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: COc1ccc(c(c1)C)n1ccnc1c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C18H22N6O/c1-13-11-15(25-2)3-4-17(13)23-10-9-20-18(23)16-12-24(22-21-16)14-5-7-19-8-6-14/h3-4,9-12,14,19H,5-8H2,1-2H3
• InChIKey: HAFIHXRDDSDABL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(4-methoxy-2-methylphenyl)-1H-imidazol-2-yl]-1H-1,2,3-triazol-1-yl}piperidine
• IUPAC传统名: 4-{4-[1-(4-methoxy-2-methylphenyl)imidazol-2-yl]-1,2,3-triazol-1-yl}piperidine
• 别名: 4-{4-[1-(4-methoxy-2-methylphenyl)-1H-imidazol-2-yl]-1H-1,2,3-triazol-1-yl}piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.06298
• LogD (pH = 7.4): -0.41530734
• Log P: 2.1935234
• 摩尔折射率: 127.6572 cm^3
• 极化性: 37.834034 Å^3
• 极化表面积: 69.79 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: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.7
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 4