6-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 645256
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: c1c(nc[nH]c1=O)C1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=c1[nH]cnc(c1)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H21N3O/c22-18-10-17(19-12-20-18)15-6-3-7-21(11-15)16-8-13-4-1-2-5-14(13)9-16/h1-2,4-5,10,12,15-16H,3,6-9,11H2,(H,19,20,22)
• InChIKey: ZOCYICIDDAYJTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3H-pyrimidin-4-one
• Synonyms: 6-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.297996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5132202
• LogD (pH = 7.4): -0.47746414
• Log P: 1.196031
• Molar Refractivity: 88.4474 cm^3
• Polarizability: 33.307064 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.08
• LOG S: -2.28
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2