(1-{[1-(1-methyl-1H-imidazole-2-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanamine

• ChemBase编号: 571935
• 分子式: C14H21N7O
• 平均质量: 303.36284
• 单一同位素质量: 303.18075833
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)CN)CCC2)n(ccn1)C
• Canonical SMILES: NCc1nnn(c1)CC1CCCN(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C14H21N7O/c1-19-6-4-16-13(19)14(22)20-5-2-3-11(8-20)9-21-10-12(7-15)17-18-21/h4,6,10-11H,2-3,5,7-9,15H2,1H3
• InChIKey: UENPNWVSYXAOND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2469077
• LogD (pH = 7.4): -1.5801945
• Log P: -0.6797463
• 摩尔折射率: 93.7103 cm^3
• 极化性: 31.003962 Å^3
• 极化表面积: 94.86 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: -1.79
• LOG S: -1.2
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 4