1-(4-{[2-(3-hydroxypiperidin-1-yl)-6-methylquinolin-3-yl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 670552
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN1CCN(C(=O)C)CC1)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2ccc(cc2cc1CN1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C22H30N4O2/c1-16-5-6-21-18(12-16)13-19(14-24-8-10-25(11-9-24)17(2)27)22(23-21)26-7-3-4-20(28)15-26/h5-6,12-13,20,28H,3-4,7-11,14-15H2,1-2H3
• InChIKey: SZIDWNSSFIANEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(3-hydroxypiperidin-1-yl)-6-methylquinolin-3-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(3-hydroxypiperidin-1-yl)-6-methylquinolin-3-yl]methyl}piperazin-1-yl)ethanone
• 别名: 1-{3-[(4-acetyl-1-piperazinyl)methyl]-6-methyl-2-quinolinyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9670856
• LogD (pH = 7.4): 2.069129
• Log P: 2.1376965
• 摩尔折射率: 112.1301 cm^3
• 极化性: 43.8375 Å^3
• 极化表面积: 59.91 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: 4
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.24
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 3