3-[(dimethylamino)methyl]-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperidin-3-ol

• ChemBase编号: 647006
• 分子式: C16H30N4O
• 平均质量: 294.4356
• 单一同位素质量: 294.2419616
• SMILES: n1(c(CN2CC(CN(C)C)(O)CCC2)cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CN1CCCC(C1)(O)CN(C)C)C
• InChI: InChI=1S/C16H30N4O/c1-14(2)9-20-13-17-8-15(20)10-19-7-5-6-16(21,12-19)11-18(3)4/h8,13-14,21H,5-7,9-12H2,1-4H3
• InChIKey: XQFGVEHKSRKDIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-{[3-(2-methylpropyl)imidazol-4-yl]methyl}piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(1-isobutyl-1H-imidazol-5-yl)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.041667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3218768
• LogD (pH = 7.4): -1.1689185
• Log P: 0.9020287
• 摩尔折射率: 87.4861 cm^3
• 极化性: 33.942986 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: 0.43
• LOG S: -0.71
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6