1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-2-(piperazin-1-yl)ethan-1-one

• ChemBase编号: 351623
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)CN2CCNCC2)CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C)CN1CCNCC1
• InChI: InChI=1S/C21H28N4O2/c1-16-2-3-17-14-18(4-5-19(17)23-16)21(27)6-10-25(11-7-21)20(26)15-24-12-8-22-9-13-24/h2-5,14,22,27H,6-13,15H2,1H3
• InChIKey: SDJOIWQSHMKWAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-2-(piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-2-(piperazin-1-yl)ethanone
• 别名: 4-(2-methylquinolin-6-yl)-1-(piperazin-1-ylacetyl)piperidin-4-ol

理论计算性质

Provided by Chembridge

• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -3.08

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.960099
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.142626
• LogD (pH = 7.4): -1.5007806
• Log P: 0.027960181
• 摩尔折射率: 105.183 cm^3
• 极化性: 42.38992 Å^3
• 极化表面积: 68.7 Å^2