(3R,4R)-1-(4-methoxypyrimidin-2-yl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 725029
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(nc(ccn1)OC)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: COc1ccnc(n1)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C16H25N3O3/c1-12-11-19(15-17-7-3-14(18-15)21-2)8-6-16(12,20)13-4-9-22-10-5-13/h3,7,12-13,20H,4-6,8-11H2,1-2H3/t12-,16+/m1/s1
• InChIKey: OXZOUBHGSMTEEH-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(4-methoxypyrimidin-2-yl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(4-methoxypyrimidin-2-yl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-(4-methoxypyrimidin-2-yl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.271378
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3666656
• LogD (pH = 7.4): 1.4156262
• Log P: 1.4162903
• 摩尔折射率: 85.1974 cm^3
• 极化性: 32.337376 Å^3
• 极化表面积: 67.71 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: 2.38
• LOG S: -3.47
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 3