1-[(3-methylquinoxalin-2-yl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol

• ChemBase编号: 697433
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: n1c(cc(o1)CC1(CCN(Cc2nc3c(nc2C)cccc3)CC1)O)c1ccccc1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCC(CC1)(O)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C25H26N4O2/c1-18-24(27-22-10-6-5-9-21(22)26-18)17-29-13-11-25(30,12-14-29)16-20-15-23(28-31-20)19-7-3-2-4-8-19/h2-10,15,30H,11-14,16-17H2,1H3
• InChIKey: CLGQGSGTRKWVAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylquinoxalin-2-yl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: 1-[(3-methylquinoxalin-2-yl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• 别名: 1-[(3-methyl-2-quinoxalinyl)methyl]-4-[(3-phenyl-5-isoxazolyl)methyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1620849
• LogD (pH = 7.4): 2.6102836
• Log P: 2.7972007
• 摩尔折射率: 119.238 cm^3
• 极化性: 48.623055 Å^3
• 极化表面积: 75.28 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: 6
• 质子供体: 1
• Log P: 2.6
• LOG S: -5.32
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5