N-{4-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-4-oxobutyl}acetamide

• ChemBase编号: 613881
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)CCCNC(=O)C)CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O
• Canonical SMILES: CC(=O)NCCCC(=O)N1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C21H27N3O3/c1-15-5-6-17-14-18(7-8-19(17)23-15)21(27)9-12-24(13-10-21)20(26)4-3-11-22-16(2)25/h5-8,14,27H,3-4,9-13H2,1-2H3,(H,22,25)
• InChIKey: NWRSMJLXAKXNNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-4-oxobutyl}acetamide
• IUPAC传统名: N-{4-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-4-oxobutyl}acetamide
• 别名: N-{4-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-4-oxobutyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.951551
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.048914272
• LogD (pH = 7.4): 0.09066377
• Log P: 0.092780754
• 摩尔折射率: 103.2565 cm^3
• 极化性: 41.261147 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.39
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5