3-[(3R,4S)-4-(morpholin-4-yl)-1-(pyrimidin-2-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 788151
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1(c2ncccn2)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1ncccn1
• InChI: InChI=1S/C16H26N4O2/c21-10-1-3-14-13-20(16-17-5-2-6-18-16)7-4-15(14)19-8-11-22-12-9-19/h2,5-6,14-15,21H,1,3-4,7-13H2/t14-,15+/m1/s1
• InChIKey: RLUHYUAIVRIFJS-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(pyrimidin-2-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(pyrimidin-2-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-4-morpholin-4-yl-1-pyrimidin-2-ylpiperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5073214
• LogD (pH = 7.4): 0.16696776
• Log P: 0.5766533
• 摩尔折射率: 87.1696 cm^3
• 极化性: 33.16631 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: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -0.91
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5