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

• ChemBase编号: 713699
• 分子式: C19H34N4O
• 平均质量: 334.49946
• 单一同位素质量: 334.27326173
• SMILES: N1(C(CN(Cc2nc([nH]c2)CCCC)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1c[nH]c(n1)CCCC
• InChI: InChI=1S/C19H34N4O/c1-2-3-8-19-20-13-16(21-19)14-22-10-11-23(17-6-4-5-7-17)18(15-22)9-12-24/h13,17-18,24H,2-12,14-15H2,1H3,(H,20,21)
• InChIKey: HJWZPLXCWRKCFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2856455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8429377
• LogD (pH = 7.4): 0.4956103
• Log P: 2.2218287
• 摩尔折射率: 98.5941 cm^3
• 极化性: 38.744434 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: 3.06
• LOG S: -2.19
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6