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

• ChemBase编号: 547815
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: [C@@H]1([C@@H](CN(Cc2cnc(nc2)SC)CC1)O)N1CCOCC1
• Canonical SMILES: CSc1ncc(cn1)CN1CC[C@H]([C@@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C15H24N4O2S/c1-22-15-16-8-12(9-17-15)10-18-3-2-13(14(20)11-18)19-4-6-21-7-5-19/h8-9,13-14,20H,2-7,10-11H2,1H3/t13-,14-/m1/s1
• InChIKey: ZFARTHXYYQVBLJ-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223103
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9378699
• LogD (pH = 7.4): -0.084464006
• Log P: 0.41614637
• 摩尔折射率: 89.5926 cm^3
• 极化性: 34.784805 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.3
• LOG S: -0.28
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3