4-(hydroxymethyl)-1-[(6-methylquinolin-5-yl)methyl]azepan-4-ol

• ChemBase编号: 339407
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(c2c(nccc2)ccc1C)CN1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C18H24N2O2/c1-14-5-6-17-15(4-2-9-19-17)16(14)12-20-10-3-7-18(22,13-21)8-11-20/h2,4-6,9,21-22H,3,7-8,10-13H2,1H3
• InChIKey: UVUVZSBRPFPPPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[(6-methylquinolin-5-yl)methyl]azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[(6-methylquinolin-5-yl)methyl]azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-[(6-methylquinolin-5-yl)methyl]azepan-4-ol

理论计算性质

JChem

• Acid pKa: 13.836454
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7245724
• LogD (pH = 7.4): -0.41701925
• Log P: 1.6548076
• 摩尔折射率: 88.114 cm^3
• 极化性: 35.497112 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -1.17
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3