(3S,4R)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 627071
• 分子式: C12H19N3O4
• 平均质量: 269.29696
• 单一同位素质量: 269.1375561
• SMILES: c1(nc(cc(n1)OC)OC)N1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)c1nc(OC)cc(n1)OC
• InChI: InChI=1S/C12H19N3O4/c1-18-10-5-11(19-2)14-12(13-10)15-4-3-8(7-16)9(17)6-15/h5,8-9,16-17H,3-4,6-7H2,1-2H3/t8-,9-/m1/s1
• InChIKey: NGGLYRDCBLYBJO-RKDXNWHRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-(4,6-dimethoxypyrimidin-2-yl)-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3S*,4R*)-1-(4,6-dimethoxy-2-pyrimidinyl)-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434567
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.43033028
• LogD (pH = 7.4): 0.45512563
• Log P: 0.45545134
• 摩尔折射率: 70.4553 cm^3
• 极化性: 26.37832 Å^3
• 极化表面积: 87.94 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: 6
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.2
• 极化表面积: 87.94 Å^2
• 可自由旋转的化学键: 4