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

• ChemBase编号: 446830
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C20H26N6O/c1-24-15-22-23-19(24)13-16-7-10-25(11-8-16)14-20-21-9-12-26(20)17-3-5-18(27-2)6-4-17/h3-6,9,12,15-16H,7-8,10-11,13-14H2,1-2H3
• InChIKey: PJASJABDJFORAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -1.96

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.47945797
• LogD (pH = 7.4): 1.0440885
• Log P: 1.319425
• 摩尔折射率: 117.219 cm^3
• 极化性: 40.826687 Å^3
• 极化表面积: 61.0 Å^2