4-(2-methylquinolin-6-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-4-ol

• ChemBase编号: 732533
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(n(ccn1)CCC)CN1CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O
• Canonical SMILES: CCCn1ccnc1CN1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C22H28N4O/c1-3-11-26-14-10-23-21(26)16-25-12-8-22(27,9-13-25)19-6-7-20-18(15-19)5-4-17(2)24-20/h4-7,10,14-15,27H,3,8-9,11-13,16H2,1-2H3
• InChIKey: ACSMKMMWURYPPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylquinolin-6-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-4-ol
• IUPAC传统名: 4-(2-methylquinolin-6-yl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-4-ol
• 别名: 4-(2-methylquinolin-6-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.961759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6490532
• LogD (pH = 7.4): 2.059549
• Log P: 2.2276716
• 摩尔折射率: 107.7911 cm^3
• 极化性: 43.05144 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.55
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5