3-ethyl-1-({1-[(4-oxo-4H-chromen-3-yl)methyl]piperidin-3-yl}methyl)urea

• ChemBase ID: 468644
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1CC(CNC(=O)NCC)CCC1
• Canonical SMILES: CCNC(=O)NCC1CCCN(C1)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C19H25N3O3/c1-2-20-19(24)21-10-14-6-5-9-22(11-14)12-15-13-25-17-8-4-3-7-16(17)18(15)23/h3-4,7-8,13-14H,2,5-6,9-12H2,1H3,(H2,20,21,24)
• InChIKey: UJXHKEWGTDJGGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-({1-[(4-oxo-4H-chromen-3-yl)methyl]piperidin-3-yl}methyl)urea
• IUPAC Traditional name: 3-ethyl-1-({1-[(4-oxochromen-3-yl)methyl]piperidin-3-yl}methyl)urea
• Synonyms: N-ethyl-N'-({1-[(4-oxo-4H-chromen-3-yl)methyl]piperidin-3-yl}methyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.842424
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.49728572
• LogD (pH = 7.4): 1.0313141
• Log P: 1.2721268
• Molar Refractivity: 97.0135 cm^3
• Polarizability: 37.170773 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.88
• LOG S: -3.31
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 5