2-{1-cyclopentyl-4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 524586
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: c1([nH]c(nc1C)CC)CN1CC(N(CC1)C1CCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C18H32N4O/c1-3-18-19-14(2)17(20-18)13-21-9-10-22(15-6-4-5-7-15)16(12-21)8-11-23/h15-16,23H,3-13H2,1-2H3,(H,19,20)
• InChIKey: ZXJNJYPZFYZBGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclopentyl-4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.448547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9777908
• LogD (pH = 7.4): -0.5217129
• Log P: 1.3025907
• 摩尔折射率: 94.3833 cm^3
• 极化性: 36.824776 Å^3
• 极化表面积: 55.39 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: 2.22
• LOG S: -1.94
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5