2-{4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl}-3H,4H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one

• ChemBase ID: 415831
• Molecular Formular: C21H25F2N3O
• Molecular Mass: 373.4395064
• Monoisotopic Mass: 373.19656888
• SMILES: [nH]1c(nc2c(c1=O)CCCCC2)c1ccc(CN2CCC(CC2)(F)F)cc1
• Canonical SMILES: O=c1[nH]c(nc2c1CCCCC2)c1ccc(cc1)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C21H25F2N3O/c22-21(23)10-12-26(13-11-21)14-15-6-8-16(9-7-15)19-24-18-5-3-1-2-4-17(18)20(27)25-19/h6-9H,1-5,10-14H2,(H,24,25,27)
• InChIKey: YLJGKKGINUENBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl}-3H,4H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one
• IUPAC Traditional name: 2-{4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl}-3H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one
• Synonyms: 2-{4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl}-3,5,6,7,8,9-hexahydro-4H-cyclohepta[d]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.054554
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.475486
• LogD (pH = 7.4): 3.2257228
• Log P: 3.584922
• Molar Refractivity: 102.2655 cm^3
• Polarizability: 38.3722 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.35
• LOG S: -4.79
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3