N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 475773
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: c1(N2CCN(CC(=O)N[C@H]3[C@H](O)CNCC3)CC2)ncccn1
• Canonical SMILES: O=C(N[C@@H]1CCNC[C@H]1O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C15H24N6O2/c22-13-10-16-5-2-12(13)19-14(23)11-20-6-8-21(9-7-20)15-17-3-1-4-18-15/h1,3-4,12-13,16,22H,2,5-11H2,(H,19,23)/t12-,13-/m1/s1
• InChIKey: MRMPKSVNQFLXGD-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.583825
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.061817
• LogD (pH = 7.4): -3.4653006
• Log P: -1.4681348
• 摩尔折射率: 87.204 cm^3
• 极化性: 33.392303 Å^3
• 极化表面积: 93.62 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: 3
• Log P: -0.21
• LOG S: -2.67
• 极化表面积: 93.62 Å^2
• 可自由旋转的化学键: 4