3-[(dimethylamino)methyl]-1-(quinoxaline-5-carbonyl)piperidin-3-ol

• ChemBase编号: 692167
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: C(=O)(c1c2nccnc2ccc1)N1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1cccc2c1nccn2)C
• InChI: InChI=1S/C17H22N4O2/c1-20(2)11-17(23)7-4-10-21(12-17)16(22)13-5-3-6-14-15(13)19-9-8-18-14/h3,5-6,8-9,23H,4,7,10-12H2,1-2H3
• InChIKey: UEXIBPAFLOINMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(quinoxaline-5-carbonyl)piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(quinoxaline-5-carbonyl)piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-(5-quinoxalinylcarbonyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.022665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8820922
• LogD (pH = 7.4): -1.2851038
• Log P: 0.31494656
• 摩尔折射率: 87.7344 cm^3
• 极化性: 35.04182 Å^3
• 极化表面积: 69.56 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: -1.73
• LOG S: -1.32
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3