{2-[(4-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)methyl]phenyl}methanol

• ChemBase编号: 742809
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(n(cnc1)C(C)C)CN1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1cncn1C(C)C
• InChI: InChI=1S/C19H28N4O/c1-16(2)23-15-20-11-19(23)13-22-9-7-21(8-10-22)12-17-5-3-4-6-18(17)14-24/h3-6,11,15-16,24H,7-10,12-14H2,1-2H3
• InChIKey: MCDZLBSWLSXLMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(4-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)methyl]phenyl}methanol
• IUPAC传统名: [2-({4-[(3-isopropylimidazol-4-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• 别名: [2-({4-[(1-isopropyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.931055
• LogD (pH = 7.4): 0.9898152
• Log P: 1.5174756
• 摩尔折射率: 98.9757 cm^3
• 极化性: 38.012154 Å^3
• 极化表面积: 44.53 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: 1
• Log P: -0.11
• LOG S: -0.49
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6