[(3R,5S)-1-[(3-methylquinoxalin-2-yl)methyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 608511
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1c(c(nc2c1cccc2)C)CN1C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C21H30N4O2/c1-16-21(23-20-5-3-2-4-19(20)22-16)14-25-12-17(10-18(13-25)15-26)11-24-6-8-27-9-7-24/h2-5,17-18,26H,6-15H2,1H3/t17-,18-/m1/s1
• InChIKey: LIMBFIUOEXNCSU-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5S)-1-[(3-methylquinoxalin-2-yl)methyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5S)-1-[(3-methylquinoxalin-2-yl)methyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5S*)-1-[(3-methylquinoxalin-2-yl)methyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430893
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.701774
• LogD (pH = 7.4): -0.29678056
• Log P: 0.7336313
• 摩尔折射率: 105.6087 cm^3
• 极化性: 42.833244 Å^3
• 极化表面积: 61.72 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: 0.25
• LOG S: -1.42
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5