1-[(3-ethenylphenyl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol

• ChemBase编号: 750596
• 分子式: C24H26N2O
• 平均质量: 358.47604
• 单一同位素质量: 358.20451346
• SMILES: n1c2c(cc(C3(CCN(Cc4cc(C=C)ccc4)CC3)O)cc2)ccc1C
• Canonical SMILES: C=Cc1cccc(c1)CN1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C24H26N2O/c1-3-19-5-4-6-20(15-19)17-26-13-11-24(27,12-14-26)22-9-10-23-21(16-22)8-7-18(2)25-23/h3-10,15-16,27H,1,11-14,17H2,2H3
• InChIKey: XCUMIZSHZDKXEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethenylphenyl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol
• IUPAC传统名: 1-[(3-ethenylphenyl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol
• 别名: 4-(2-methylquinolin-6-yl)-1-(3-vinylbenzyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.961769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.740645
• LogD (pH = 7.4): 2.5157692
• Log P: 3.9066708
• 摩尔折射率: 111.0263 cm^3
• 极化性: 44.399834 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.4
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4