3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(pyrimidin-2-yl)piperidin-4-ol

• ChemBase编号: 696793
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1(c2ncccn2)CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: OC1(CCN(CC1(C)C)c1ncccn1)CN1CCOCC1
• InChI: InChI=1S/C16H26N4O2/c1-15(2)12-20(14-17-5-3-6-18-14)7-4-16(15,21)13-19-8-10-22-11-9-19/h3,5-6,21H,4,7-13H2,1-2H3
• InChIKey: UWDIJFMWTQEDQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(pyrimidin-2-yl)piperidin-4-ol
• IUPAC传统名: 3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(pyrimidin-2-yl)piperidin-4-ol
• 别名: 3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-pyrimidin-2-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.928137
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5379665
• LogD (pH = 7.4): 0.21642528
• Log P: 0.8502129
• 摩尔折射率: 86.5637 cm^3
• 极化性: 33.1663 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -1.87
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3