6-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}-2-methylpyrimidin-4-ol

• ChemBase ID: 754973
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(nc(nc(c1)O)C)C1CN(C/C=C/c2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C20H25N3O2/c1-15-21-19(13-20(24)22-15)17-6-4-12-23(14-17)11-3-5-16-7-9-18(25-2)10-8-16/h3,5,7-10,13,17H,4,6,11-12,14H2,1-2H3,(H,21,22,24)/b5-3+
• InChIKey: QGLLOTAGNMDSPH-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• Synonyms: 6-{1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-3-piperidinyl}-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.67252
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6392325
• LogD (pH = 7.4): 3.373536
• Log P: 3.9096968
• Molar Refractivity: 101.1993 cm^3
• Polarizability: 38.30617 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.67
• LOG S: -2.09
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 5