5-ethyl-2-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrimidine

• ChemBase ID: 424489
• Molecular Formular: C19H25N3
• Molecular Mass: 295.4219
• Monoisotopic Mass: 295.20484782
• SMILES: c1(ncc(cn1)CC)c1ccc(C(N2CCCCC2)C)cc1
• Canonical SMILES: CCc1cnc(nc1)c1ccc(cc1)C(N1CCCCC1)C
• InChI: InChI=1S/C19H25N3/c1-3-16-13-20-19(21-14-16)18-9-7-17(8-10-18)15(2)22-11-5-4-6-12-22/h7-10,13-15H,3-6,11-12H2,1-2H3
• InChIKey: YWCAVWDCYCRULA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-2-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrimidine
• IUPAC Traditional name: 5-ethyl-2-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrimidine
• Synonyms: 5-ethyl-2-[4-(1-piperidin-1-ylethyl)phenyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.95178336
• LogD (pH = 7.4): 2.2967577
• Log P: 4.4558964
• Molar Refractivity: 102.8791 cm^3
• Polarizability: 36.169853 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.15
• LOG S: -3.89
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4