2-{[4-(aminomethyl)piperidin-1-yl]methyl}-6,8-dimethylquinolin-4-ol

• ChemBase编号: 648517
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c12c(nc(cc1O)CN1CCC(CC1)CN)c(cc(c2)C)C
• Canonical SMILES: NCC1CCN(CC1)Cc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C18H25N3O/c1-12-7-13(2)18-16(8-12)17(22)9-15(20-18)11-21-5-3-14(10-19)4-6-21/h7-9,14H,3-6,10-11,19H2,1-2H3,(H,20,22)
• InChIKey: LSJKHHJFCIABDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(aminomethyl)piperidin-1-yl]methyl}-6,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-{[4-(aminomethyl)piperidin-1-yl]methyl}-6,8-dimethylquinolin-4-ol
• 别名: 2-{[4-(aminomethyl)piperidin-1-yl]methyl}-6,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.716184
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6060398
• LogD (pH = 7.4): -0.4726439
• Log P: 2.0637991
• 摩尔折射率: 90.2629 cm^3
• 极化性: 36.34109 Å^3
• 极化表面积: 62.38 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: 2.78
• LOG S: -2.75
• 极化表面积: 62.38 Å^2
• 可自由旋转的化学键: 3