(3R,4R)-4-(morpholin-4-yl)-1-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-ol

• ChemBase编号: 356262
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C(#Cc1ccc(CN2C[C@H]([C@H](N3CCOCC3)CC2)O)cc1)c1cncnc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)C#Cc1cncnc1
• InChI: InChI=1S/C22H26N4O2/c27-22-16-25(8-7-21(22)26-9-11-28-12-10-26)15-19-4-1-18(2-5-19)3-6-20-13-23-17-24-14-20/h1-2,4-5,13-14,17,21-22,27H,7-12,15-16H2/t21-,22-/m1/s1
• InChIKey: ORDGKUWDRLWQGS-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(morpholin-4-yl)-1-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(morpholin-4-yl)-1-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-ol
• 别名: (3R*,4R*)-4-(4-morpholinyl)-1-[4-(5-pyrimidinylethynyl)benzyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223121
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.091144
• LogD (pH = 7.4): 0.07531838
• Log P: 1.2302126
• 摩尔折射率: 104.7243 cm^3
• 极化性: 42.020187 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: 0.94
• LOG S: -1.59
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5