4-(4-ethoxy-3-methylphenyl)-1-{4-[(pyrimidin-2-yl)amino]piperidin-1-yl}butan-1-one

• ChemBase ID: 668742
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: N1(C(=O)CCCc2cc(c(cc2)OCC)C)CCC(Nc2ncccn2)CC1
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C22H30N4O2/c1-3-28-20-9-8-18(16-17(20)2)6-4-7-21(27)26-14-10-19(11-15-26)25-22-23-12-5-13-24-22/h5,8-9,12-13,16,19H,3-4,6-7,10-11,14-15H2,1-2H3,(H,23,24,25)
• InChIKey: JCJJQOGZNRBFBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethoxy-3-methylphenyl)-1-{4-[(pyrimidin-2-yl)amino]piperidin-1-yl}butan-1-one
• IUPAC Traditional name: 4-(4-ethoxy-3-methylphenyl)-1-[4-(pyrimidin-2-ylamino)piperidin-1-yl]butan-1-one
• Synonyms: N-{1-[4-(4-ethoxy-3-methylphenyl)butanoyl]piperidin-4-yl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.167882
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.887792
• LogD (pH = 7.4): 2.8909943
• Log P: 2.8910353
• Molar Refractivity: 112.7613 cm^3
• Polarizability: 42.449265 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -4.19
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8