3-(3,4-difluorophenyl)-N-[(4-hydroxyazepan-4-yl)methyl]propanamide

• ChemBase ID: 770910
• Molecular Formular: C16H22F2N2O2
• Molecular Mass: 312.3548864
• Monoisotopic Mass: 312.16493439
• SMILES: c1(c(ccc(c1)CCC(=O)NCC1(CCNCCC1)O)F)F
• Canonical SMILES: O=C(NCC1(O)CCNCCC1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H22F2N2O2/c17-13-4-2-12(10-14(13)18)3-5-15(21)20-11-16(22)6-1-8-19-9-7-16/h2,4,10,19,22H,1,3,5-9,11H2,(H,20,21)
• InChIKey: BIPNVGDNVATHMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-difluorophenyl)-N-[(4-hydroxyazepan-4-yl)methyl]propanamide
• IUPAC Traditional name: 3-(3,4-difluorophenyl)-N-[(4-hydroxyazepan-4-yl)methyl]propanamide
• Synonyms: 3-(3,4-difluorophenyl)-N-[(4-hydroxy-4-azepanyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.037101
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.0544565
• LogD (pH = 7.4): -1.2054912
• Log P: 1.1524876
• Molar Refractivity: 80.1012 cm^3
• Polarizability: 30.759562 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.73
• LOG S: -2.1
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5