2-{4-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 398951
• 分子式: C17H32N4O
• 平均质量: 308.46218
• 单一同位素质量: 308.25761166
• SMILES: c1(n(ccn1)CC)CN1CC(N(CC1)CCC(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1nccn1CC
• InChI: InChI=1S/C17H32N4O/c1-4-20-9-7-18-17(20)14-19-10-11-21(8-5-15(2)3)16(13-19)6-12-22/h7,9,15-16,22H,4-6,8,10-14H2,1-3H3
• InChIKey: LATNIGNSCQDDOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.233685
• LogD (pH = 7.4): -0.22160062
• Log P: 1.3374856
• 摩尔折射率: 91.828 cm^3
• 极化性: 35.786972 Å^3
• 极化表面积: 44.53 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: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -1.22
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6