(3R,4R)-4-amino-1-[(3-methylquinoxalin-2-yl)methyl]piperidin-3-ol

• ChemBase编号: 778898
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1c(c(nc2c1cccc2)C)CN1C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C15H20N4O/c1-10-14(8-19-7-6-11(16)15(20)9-19)18-13-5-3-2-4-12(13)17-10/h2-5,11,15,20H,6-9,16H2,1H3/t11-,15-/m1/s1
• InChIKey: ILOXEGSJORPQFZ-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-amino-1-[(3-methylquinoxalin-2-yl)methyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-amino-1-[(3-methylquinoxalin-2-yl)methyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-amino-1-[(3-methylquinoxalin-2-yl)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.2385025
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8242362
• LogD (pH = 7.4): -2.3703864
• Log P: -0.025799688
• 摩尔折射率: 76.5413 cm^3
• 极化性: 31.828098 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.01
• LOG S: -0.17
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 2