(3S,4R)-4-(hydroxymethyl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-3-ol

• ChemBase编号: 698681
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(ncc(CN2C[C@H]([C@H](CC2)CO)O)cn1)c1ncccc1
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C16H20N4O2/c21-11-13-4-6-20(10-15(13)22)9-12-7-18-16(19-8-12)14-3-1-2-5-17-14/h1-3,5,7-8,13,15,21-22H,4,6,9-11H2/t13-,15-/m1/s1
• InChIKey: AZLOTIQJWNKLSU-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(hydroxymethyl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(hydroxymethyl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-3-ol
• 别名: (3S*,4R*)-4-(hydroxymethyl)-1-{[2-(2-pyridinyl)-5-pyrimidinyl]methyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.451211
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9306587
• LogD (pH = 7.4): -0.2225886
• Log P: 0.24686812
• 摩尔折射率: 93.9522 cm^3
• 极化性: 32.850056 Å^3
• 极化表面积: 82.37 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: -0.44
• LOG S: -0.01
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 4