(2R,6S)-4-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-2,6-dimethylmorpholine

• ChemBase编号: 423888
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1(C2CCN(c3cc(ncn3)OC)CC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COc1ncnc(c1)N1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C16H26N4O2/c1-12-9-20(10-13(2)22-12)14-4-6-19(7-5-14)15-8-16(21-3)18-11-17-15/h8,11-14H,4-7,9-10H2,1-3H3/t12-,13+
• InChIKey: DAMGUDJRPOHVIM-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6675833
• LogD (pH = 7.4): 1.1442386
• Log P: 1.8304788
• 摩尔折射率: 87.6043 cm^3
• 极化性: 33.22009 Å^3
• 极化表面积: 50.72 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: 0
• Log P: 2.52
• LOG S: -2.58
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 3