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

• ChemBase编号: 864104
• 分子式: C16H27N7
• 平均质量: 317.43248
• 单一同位素质量: 317.2327939
• SMILES: n1n(cc(n1)CN)C1CCN(Cc2nc([nH]c2)CCCC)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)n1nnc(c1)CN
• InChI: InChI=1S/C16H27N7/c1-2-3-4-16-18-10-14(19-16)11-22-7-5-15(6-8-22)23-12-13(9-17)20-21-23/h10,12,15H,2-9,11,17H2,1H3,(H,18,19)
• InChIKey: ZEOABBXOPAQXQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286653
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6913176
• LogD (pH = 7.4): -0.54232407
• Log P: 0.6544894
• 摩尔折射率: 102.0355 cm^3
• 极化性: 35.085884 Å^3
• 极化表面积: 88.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.05
• LOG S: -1.78
• 极化表面积: 88.65 Å^2
• 可自由旋转的化学键: 7