3-[(3R,4S)-4-(dimethylamino)-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 831006
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: c1(N2C[C@H]([C@H](CC2)N(C)C)CCCO)c(c(nc(n1)C)C)CC
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)c1nc(C)nc(c1CC)C
• InChI: InChI=1S/C18H32N4O/c1-6-16-13(2)19-14(3)20-18(16)22-10-9-17(21(4)5)15(12-22)8-7-11-23/h15,17,23H,6-12H2,1-5H3/t15-,17+/m1/s1
• InChIKey: IPCUVNOHTNOXQJ-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-4-(dimethylamino)-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3713667
• LogD (pH = 7.4): -0.2275359
• Log P: 2.453862
• 摩尔折射率: 97.3207 cm^3
• 极化性: 36.640373 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -1.92
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6