(3R,4R)-4-{[4-(3-chlorophenyl)pyrimidin-2-yl]amino}piperidin-3-ol

• ChemBase ID: 509288
• Molecular Formular: C15H17ClN4O
• Molecular Mass: 304.77468
• Monoisotopic Mass: 304.10908886
• SMILES: c1(nc(c2cc(Cl)ccc2)ccn1)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1Nc1nccc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C15H17ClN4O/c16-11-3-1-2-10(8-11)12-5-7-18-15(19-12)20-13-4-6-17-9-14(13)21/h1-3,5,7-8,13-14,17,21H,4,6,9H2,(H,18,19,20)/t13-,14-/m1/s1
• InChIKey: WKWOYUNZTBIOHG-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-{[4-(3-chlorophenyl)pyrimidin-2-yl]amino}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-{[4-(3-chlorophenyl)pyrimidin-2-yl]amino}piperidin-3-ol
• Synonyms: (3R*,4R*)-4-{[4-(3-chlorophenyl)pyrimidin-2-yl]amino}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.813148
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.36474
• LogD (pH = 7.4): -0.14914702
• Log P: 1.7918835
• Molar Refractivity: 83.6846 cm^3
• Polarizability: 33.112606 Å^3
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.65
• LOG S: -1.82
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 3