(3S,4R)-1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 456838
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(N2C[C@H]([C@H](CC2)CO)O)nc(c2c(nc(cc2)C)C)ccn1
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C17H22N4O2/c1-11-3-4-14(12(2)19-11)15-5-7-18-17(20-15)21-8-6-13(10-22)16(23)9-21/h3-5,7,13,16,22-23H,6,8-10H2,1-2H3/t13-,16-/m1/s1
• InChIKey: VUGDNAYMFJPPJT-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3S*,4R*)-1-[4-(2,6-dimethyl-3-pyridinyl)-2-pyrimidinyl]-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434569
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.17189036
• LogD (pH = 7.4): 0.64863205
• Log P: 0.6600224
• 摩尔折射率: 88.6922 cm^3
• 极化性: 34.816795 Å^3
• 极化表面积: 82.37 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: 2
• Log P: 1.22
• LOG S: -2.54
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 3