4-[4-(8-methoxy-2-methylquinolin-5-yl)phenyl]piperidin-4-ol

• ChemBase编号: 500558
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: c12c(nc(cc2)C)c(ccc1c1ccc(C2(CCNCC2)O)cc1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1ccc(cc1)C1(O)CCNCC1
• InChI: InChI=1S/C22H24N2O2/c1-15-3-8-19-18(9-10-20(26-2)21(19)24-15)16-4-6-17(7-5-16)22(25)11-13-23-14-12-22/h3-10,23,25H,11-14H2,1-2H3
• InChIKey: XUTRAHDXKGVFKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(8-methoxy-2-methylquinolin-5-yl)phenyl]piperidin-4-ol
• IUPAC传统名: 4-[4-(8-methoxy-2-methylquinolin-5-yl)phenyl]piperidin-4-ol
• 别名: 4-[4-(8-methoxy-2-methylquinolin-5-yl)phenyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.982492
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.60557663
• LogD (pH = 7.4): 0.57731307
• Log P: 2.552002
• 摩尔折射率: 103.0321 cm^3
• 极化性: 42.90763 Å^3
• 极化表面积: 54.38 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: 2.92
• LOG S: -3.23
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 3