1-(2-ethylpyrimidine-5-carbonyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol

• ChemBase编号: 492026
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C(=O)(N1CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C22H24N4O2/c1-3-20-23-13-17(14-24-20)21(27)26-10-8-22(28,9-11-26)18-6-7-19-16(12-18)5-4-15(2)25-19/h4-7,12-14,28H,3,8-11H2,1-2H3
• InChIKey: CVWZCSKBJKJFKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethylpyrimidine-5-carbonyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol
• IUPAC传统名: 1-(2-ethylpyrimidine-5-carbonyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol
• 别名: 1-[(2-ethylpyrimidin-5-yl)carbonyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.960064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5380652
• LogD (pH = 7.4): 1.677713
• Log P: 1.679831
• 摩尔折射率: 107.5847 cm^3
• 极化性: 42.044697 Å^3
• 极化表面积: 79.21 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: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.71
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3