(3R,4R)-1-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-ethylpiperidine-3,4-diol

• ChemBase ID: 319262
• Molecular Formular: C17H20ClN3O2
• Molecular Mass: 333.8126
• Monoisotopic Mass: 333.12440458
• SMILES: c1(N2C[C@H]([C@@](CC2)(O)CC)O)nc(c2cc(Cl)ccc2)ccn1
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)c1nccc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C17H20ClN3O2/c1-2-17(23)7-9-21(11-15(17)22)16-19-8-6-14(20-16)12-4-3-5-13(18)10-12/h3-6,8,10,15,22-23H,2,7,9,11H2,1H3/t15-,17-/m1/s1
• InChIKey: AMWCKTNHOWOVJY-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-ethylpiperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-1-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-ethylpiperidine-3,4-diol
• Synonyms: (3R*,4R*)-1-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-ethylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.381651
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.898516
• LogD (pH = 7.4): 2.9044726
• Log P: 2.9045496
• Molar Refractivity: 90.6495 cm^3
• Polarizability: 35.889847 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.46
• LOG S: -4.59
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3