2-{4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-(propan-2-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 486938
• 分子式: C17H32N4O
• 平均质量: 308.46218
• 单一同位素质量: 308.25761166
• SMILES: N1(C(CN(Cc2nc([nH]c2)CCCC)CC1)CCO)C(C)C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCN(C(C1)CCO)C(C)C
• InChI: InChI=1S/C17H32N4O/c1-4-5-6-17-18-11-15(19-17)12-20-8-9-21(14(2)3)16(13-20)7-10-22/h11,14,16,22H,4-10,12-13H2,1-3H3,(H,18,19)
• InChIKey: YYHOEQATSCHPMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-(propan-2-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-isopropylpiperazin-2-yl}ethanol
• 别名: 2-{4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-isopropyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 13.285628
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1420565
• LogD (pH = 7.4): 0.34068826
• Log P: 1.6405097
• 摩尔折射率: 91.3483 cm^3
• 极化性: 35.789394 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.52
• LOG S: -1.45
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5