N-[(3,4-difluorophenyl)methyl]-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase ID: 406274
• Molecular Formular: C22H31F2N3O3
• Molecular Mass: 423.4966464
• Monoisotopic Mass: 423.23334831
• SMILES: N1(C(=O)CCN2OCCCC2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C22H31F2N3O3/c23-19-7-5-18(14-20(19)24)15-25-21(28)8-6-17-4-3-10-26(16-17)22(29)9-12-27-11-1-2-13-30-27/h5,7,14,17H,1-4,6,8-13,15-16H2,(H,25,28)
• InChIKey: GZZVJSPTUPMYQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}propanamide
• Synonyms: N-(3,4-difluorobenzyl)-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.265502
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7746594
• LogD (pH = 7.4): 1.7752746
• Log P: 1.7752825
• Molar Refractivity: 110.1262 cm^3
• Polarizability: 42.369507 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.43
• LOG S: -3.66
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8