1-[1-(4,6-dimethylquinolin-2-yl)piperidin-4-yl]piperidin-3-ol

• ChemBase编号: 685492
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(nc2c(c(c1)C)cc(cc2)C)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)c1cc(C)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C21H29N3O/c1-15-5-6-20-19(12-15)16(2)13-21(22-20)23-10-7-17(8-11-23)24-9-3-4-18(25)14-24/h5-6,12-13,17-18,25H,3-4,7-11,14H2,1-2H3
• InChIKey: BHBQTGBVARXOGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4,6-dimethylquinolin-2-yl)piperidin-4-yl]piperidin-3-ol
• IUPAC传统名: 1-[1-(4,6-dimethylquinolin-2-yl)piperidin-4-yl]piperidin-3-ol
• 别名: 1'-(4,6-dimethylquinolin-2-yl)-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.885965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.60792667
• LogD (pH = 7.4): 1.745922
• Log P: 3.6625133
• 摩尔折射率: 103.7584 cm^3
• 极化性: 40.74936 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -3.83
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 2