(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2-ethyl-6-methylpyrimidin-4-yl)piperidin-3-ol

• ChemBase编号: 400390
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)nc(nc(c1)C)CC
• Canonical SMILES: CCc1nc(C)cc(n1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O3/c1-3-18-20-12(2)8-19(21-18)22-7-6-14(15(23)10-22)13-4-5-16-17(9-13)25-11-24-16/h4-5,8-9,14-15,23H,3,6-7,10-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: KLENPXYJLYGSOI-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2-ethyl-6-methylpyrimidin-4-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2-ethyl-6-methylpyrimidin-4-yl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(2-ethyl-6-methylpyrimidin-4-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.454676
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8870754
• LogD (pH = 7.4): 3.1010692
• Log P: 3.2021854
• 摩尔折射率: 95.1442 cm^3
• 极化性: 36.133137 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: 2.98
• LOG S: -4.24
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 3