2-{[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]amino}-1-phenylethan-1-ol

• ChemBase ID: 578889
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(nc(ncc1CCC)C)N1CCC(NCC(c2ccccc2)O)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)NCC(c1ccccc1)O)C
• InChI: InChI=1S/C21H30N4O/c1-3-7-18-14-22-16(2)24-21(18)25-12-10-19(11-13-25)23-15-20(26)17-8-5-4-6-9-17/h4-6,8-9,14,19-20,23,26H,3,7,10-13,15H2,1-2H3
• InChIKey: KULVDEOBPOKCER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]amino}-1-phenylethan-1-ol
• IUPAC Traditional name: 2-{[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]amino}-1-phenylethanol
• Synonyms: 2-{[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]amino}-1-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.120317
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.48526925
• LogD (pH = 7.4): 1.3273467
• Log P: 3.444601
• Molar Refractivity: 107.0635 cm^3
• Polarizability: 40.790794 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.8
• LOG S: -3.17
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 7