[(3R,4R)-4-(piperidin-1-ylmethyl)-1-(pyrimidin-2-yl)pyrrolidin-3-yl]methanol

• ChemBase ID: 776561
• Molecular Formular: C15H24N4O
• Molecular Mass: 276.37726
• Monoisotopic Mass: 276.19501141
• SMILES: N1(c2ncccn2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)c1ncccn1
• InChI: InChI=1S/C15H24N4O/c20-12-14-11-19(15-16-5-4-6-17-15)10-13(14)9-18-7-2-1-3-8-18/h4-6,13-14,20H,1-3,7-12H2/t13-,14-/m1/s1
• InChIKey: OQMDJGCTGOQOJK-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-(pyrimidin-2-yl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-(pyrimidin-2-yl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-(piperidin-1-ylmethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417328
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5613627
• LogD (pH = 7.4): -1.089284
• Log P: 0.7411773
• Molar Refractivity: 81.1097 cm^3
• Polarizability: 30.623701 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.29
• LOG S: -1.31
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4