(3R,4R)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}-1-(quinoxalin-2-yl)piperidin-3-ol

• ChemBase编号: 599786
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: N1(c2nc3c(nc2)cccc3)C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)c1cnc2c(n1)cccc2)CCc1ccccn1
• InChI: InChI=1S/C21H25N5O/c1-25(12-9-16-6-4-5-11-22-16)19-10-13-26(15-20(19)27)21-14-23-17-7-2-3-8-18(17)24-21/h2-8,11,14,19-20,27H,9-10,12-13,15H2,1H3/t19-,20-/m1/s1
• InChIKey: YQSSACOLODHYCI-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}-1-(quinoxalin-2-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}-1-(quinoxalin-2-yl)piperidin-3-ol
• 别名: (3R*,4R*)-4-{methyl[2-(2-pyridinyl)ethyl]amino}-1-(2-quinoxalinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.207861
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.97617584
• LogD (pH = 7.4): 0.68002707
• Log P: 2.1633766
• 摩尔折射率: 105.3736 cm^3
• 极化性: 41.97736 Å^3
• 极化表面积: 65.38 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: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: 0.17
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5