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

• ChemBase ID: 475773
• Molecular Formular: C15H24N6O2
• Molecular Mass: 320.39006
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• Synonyms: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.583825
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -5.061817
• LogD (pH = 7.4): -3.4653006
• Log P: -1.4681348
• Molar Refractivity: 87.204 cm^3
• Polarizability: 33.392303 Å^3
• Polar Surface Area: 93.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.21
• LOG S: -2.67
• Polar Surface Area: 93.62 Å^2
• Rotatable Bonds: 4