3-({3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 337817
• Molecular Formular: C30H27N5O
• Molecular Mass: 473.56828
• Monoisotopic Mass: 473.22156051
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1CC(c2nc(ncc2c2ccccc2)c2ccncc2)CCC1
• Canonical SMILES: O=c1[nH]c2ccccc2cc1CN1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C30H27N5O/c36-30-25(17-23-9-4-5-11-27(23)33-30)20-35-16-6-10-24(19-35)28-26(21-7-2-1-3-8-21)18-32-29(34-28)22-12-14-31-15-13-22/h1-5,7-9,11-15,17-18,24H,6,10,16,19-20H2,(H,33,36)
• InChIKey: RYZBEQGQWYXERM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-({3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)-1H-quinolin-2-one
• Synonyms: 3-({3-[5-phenyl-2-(4-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}methyl)-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.555772
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5931985
• LogD (pH = 7.4): 3.1632051
• Log P: 4.9654627
• Molar Refractivity: 154.4262 cm^3
• Polarizability: 56.143204 Å^3
• Polar Surface Area: 71.01 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: 3.24
• LOG S: -6.08
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5