2-chloro-4-(1-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-1H-imidazol-2-yl)phenol

• ChemBase编号: 574022
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: c1(n(ccn1)CCCOC1CCN(CC1)C)c1cc(c(cc1)O)Cl
• Canonical SMILES: CN1CCC(CC1)OCCCn1ccnc1c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H24ClN3O2/c1-21-9-5-15(6-10-21)24-12-2-8-22-11-7-20-18(22)14-3-4-17(23)16(19)13-14/h3-4,7,11,13,15,23H,2,5-6,8-10,12H2,1H3
• InChIKey: QNDFRLBEDURXSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-(1-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-1H-imidazol-2-yl)phenol
• IUPAC传统名: 2-chloro-4-(1-{3-[(1-methylpiperidin-4-yl)oxy]propyl}imidazol-2-yl)phenol
• 别名: 2-chloro-4-(1-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-1H-imidazol-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.6600037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1078551
• LogD (pH = 7.4): 0.9110748
• Log P: 1.1839576
• 摩尔折射率: 107.1568 cm^3
• 极化性: 37.877304 Å^3
• 极化表面积: 50.52 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: 1
• Log P: 2.71
• LOG S: -2.48
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6