2-[(dimethylamino)methyl]-4-(1-{[1-(hydroxymethyl)cyclopentyl]methyl}-1H-imidazol-2-yl)phenol

• ChemBase编号: 422320
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1(c(ncc1)c1cc(c(cc1)O)CN(C)C)CC1(CO)CCCC1
• Canonical SMILES: OCC1(CCCC1)Cn1ccnc1c1ccc(c(c1)CN(C)C)O
• InChI: InChI=1S/C19H27N3O2/c1-21(2)12-16-11-15(5-6-17(16)24)18-20-9-10-22(18)13-19(14-23)7-3-4-8-19/h5-6,9-11,23-24H,3-4,7-8,12-14H2,1-2H3
• InChIKey: ZAZLRJCXEUOOAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylamino)methyl]-4-(1-{[1-(hydroxymethyl)cyclopentyl]methyl}-1H-imidazol-2-yl)phenol
• IUPAC传统名: 2-[(dimethylamino)methyl]-4-(1-{[1-(hydroxymethyl)cyclopentyl]methyl}imidazol-2-yl)phenol
• 别名: 2-[(dimethylamino)methyl]-4-(1-{[1-(hydroxymethyl)cyclopentyl]methyl}-1H-imidazol-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.954159
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1637635
• LogD (pH = 7.4): 0.8524636
• Log P: 1.3900472
• 摩尔折射率: 106.8515 cm^3
• 极化性: 37.760838 Å^3
• 极化表面积: 61.52 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: 1.76
• LOG S: -1.52
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 6