1-(1-methyl-1H-imidazole-2-carbonyl)-4-(4-propyl-1H-1,2,3-triazol-1-yl)piperidine

• ChemBase编号: 660610
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: n1n(cc(n1)CCC)C1CCN(C(=O)c2n(ccn2)C)CC1
• Canonical SMILES: CCCc1nnn(c1)C1CCN(CC1)C(=O)c1nccn1C
• InChI: InChI=1S/C15H22N6O/c1-3-4-12-11-21(18-17-12)13-5-8-20(9-6-13)15(22)14-16-7-10-19(14)2/h7,10-11,13H,3-6,8-9H2,1-2H3
• InChIKey: VOJMSMZDLLYJCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-imidazole-2-carbonyl)-4-(4-propyl-1H-1,2,3-triazol-1-yl)piperidine
• IUPAC传统名: 1-(1-methylimidazole-2-carbonyl)-4-(4-propyl-1,2,3-triazol-1-yl)piperidine
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)carbonyl]-4-(4-propyl-1H-1,2,3-triazol-1-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8856808
• LogD (pH = 7.4): 0.88730973
• Log P: 0.88733053
• 摩尔折射率: 94.8593 cm^3
• 极化性: 31.236238 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: -0.52
• LOG S: -2.27
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4