1-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl}piperidin-3-ol

• ChemBase编号: 751530
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1c(c(nc2c1cccc2)C)CN1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C20H28N4O/c1-15-20(22-19-7-3-2-6-18(19)21-15)14-23-11-8-16(9-12-23)24-10-4-5-17(25)13-24/h2-3,6-7,16-17,25H,4-5,8-14H2,1H3
• InChIKey: WHTWVZGFGABQCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl}piperidin-3-ol
• IUPAC传统名: 1-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl}piperidin-3-ol
• 别名: 1'-[(3-methyl-2-quinoxalinyl)methyl]-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.886024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7465823
• LogD (pH = 7.4): -1.1126643
• Log P: 1.2555858
• 摩尔折射率: 99.017 cm^3
• 极化性: 40.319317 Å^3
• 极化表面积: 52.49 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: 1.44
• LOG S: -1.9
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3