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

• ChemBase编号: 515140
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: [C@@H]1([C@@H](CN(Cc2cnc(nc2)SCC)CC1)O)N1CCOCC1
• Canonical SMILES: CCSc1ncc(cn1)CN1CC[C@H]([C@@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C16H26N4O2S/c1-2-23-16-17-9-13(10-18-16)11-19-4-3-14(15(21)12-19)20-5-7-22-8-6-20/h9-10,14-15,21H,2-8,11-12H2,1H3/t14-,15-/m1/s1
• InChIKey: ZRRDYDAATSNKKA-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-{[2-(ethylthio)-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): -1.6834687
• LogD (pH = 7.4): 0.16919872
• Log P: 0.66917634
• 摩尔折射率: 94.3904 cm^3
• 极化性: 36.623844 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: 0.83
• LOG S: -0.63
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4