4-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-7,8-dimethylquinoline

• ChemBase编号: 724470
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(C2CN(c3c4c(c(c(cc4)C)C)ncc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)c1ccnc2c1ccc(c2C)C
• InChI: InChI=1S/C22H28N4O/c1-16-6-7-19-20(8-9-23-21(19)17(16)2)26-11-4-5-18(15-26)22-24-10-12-25(22)13-14-27-3/h6-10,12,18H,4-5,11,13-15H2,1-3H3
• InChIKey: LPBNLGMQETYEOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-7,8-dimethylquinoline
• IUPAC传统名: 4-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-7,8-dimethylquinoline
• 别名: 4-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-7,8-dimethylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6176113
• LogD (pH = 7.4): 2.8569384
• Log P: 3.872692
• 摩尔折射率: 109.4682 cm^3
• 极化性: 42.569256 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.62
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5