4-{[1-(4-methoxyphenyl)-5-(2H-1,2,3-triazol-2-ylmethyl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

• ChemBase编号: 567883
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)c1ccc(cc1)OC)Cn1nccn1
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1Cn1nccn1)CC1CCN(CC1)C
• InChI: InChI=1S/C19H25N7O/c1-24-11-7-15(8-12-24)13-18-22-19(14-25-20-9-10-21-25)26(23-18)16-3-5-17(27-2)6-4-16/h3-6,9-10,15H,7-8,11-14H2,1-2H3
• InChIKey: AJHBRIBYLVUFTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(4-methoxyphenyl)-5-(2H-1,2,3-triazol-2-ylmethyl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• IUPAC传统名: 4-{[1-(4-methoxyphenyl)-5-(1,2,3-triazol-2-ylmethyl)-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• 别名: 4-{[1-(4-methoxyphenyl)-5-(2H-1,2,3-triazol-2-ylmethyl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.238784
• LogD (pH = 7.4): 0.44888997
• Log P: 1.974534
• 摩尔折射率: 116.7544 cm^3
• 极化性: 39.920284 Å^3
• 极化表面积: 73.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.83
• 极化表面积: 73.89 Å^2
• 可自由旋转的化学键: 6