1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 499738
• 分子式: C15H23ClN6
• 平均质量: 322.83632
• 单一同位素质量: 322.16727245
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CC(c2nnc[nH]2)CCC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C15H23ClN6/c1-2-3-6-13-19-12(14(16)20-13)9-22-7-4-5-11(8-22)15-17-10-18-21-15/h10-11H,2-9H2,1H3,(H,19,20)(H,17,18,21)
• InChIKey: LUTZDQFXZOIEPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-(4H-1,2,4-triazol-3-yl)piperidine
• 别名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3-(4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 10.156912
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0062759444
• LogD (pH = 7.4): 1.2623265
• Log P: 1.3791903
• 摩尔折射率: 89.3627 cm^3
• 极化性: 33.649376 Å^3
• 极化表面积: 73.49 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: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -2.06
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 6