(3S,4R)-3-methoxy-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 441777
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(N2C[C@@H]([C@@H](CC2)N)OC)nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1N1CC[C@H]([C@H](C1)OC)N)C
• InChI: InChI=1S/C14H24N4O/c1-4-5-11-8-16-10(2)17-14(11)18-7-6-12(15)13(9-18)19-3/h8,12-13H,4-7,9,15H2,1-3H3/t12-,13+/m1/s1
• InChIKey: JLFUHZYTFKRLPY-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-methoxy-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: (3S,4R)-3-methoxy-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: (3S*,4R*)-3-methoxy-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9221238
• LogD (pH = 7.4): -0.12059297
• Log P: 1.8266829
• 摩尔折射率: 77.5621 cm^3
• 极化性: 29.424858 Å^3
• 极化表面积: 64.27 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: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -0.8
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 4