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

• ChemBase编号: 584593
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1c2c(cc(C3(CCN(Cc4nc(ncc4)CC)CC3)O)cc2)ccc1C
• Canonical SMILES: CCc1nccc(n1)CN1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C22H26N4O/c1-3-21-23-11-8-19(25-21)15-26-12-9-22(27,10-13-26)18-6-7-20-17(14-18)5-4-16(2)24-20/h4-8,11,14,27H,3,9-10,12-13,15H2,1-2H3
• InChIKey: KDJJOTXPAYYKEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.961761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.85937953
• LogD (pH = 7.4): 2.357553
• Log P: 2.522076
• 摩尔折射率: 106.7334 cm^3
• 极化性: 42.608925 Å^3
• 极化表面积: 62.14 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: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.53
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 4