N-[(3,4-difluorophenyl)methyl]-3-[1-(3-methoxypropanoyl)piperidin-3-yl]propanamide

• ChemBase ID: 433531
• Molecular Formular: C19H26F2N2O3
• Molecular Mass: 368.4181464
• Monoisotopic Mass: 368.19114914
• SMILES: N1(C(=O)CCOC)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: COCCC(=O)N1CCCC(C1)CCC(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H26F2N2O3/c1-26-10-8-19(25)23-9-2-3-14(13-23)5-7-18(24)22-12-15-4-6-16(20)17(21)11-15/h4,6,11,14H,2-3,5,7-10,12-13H2,1H3,(H,22,24)
• InChIKey: YEQNGJRILVYJIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-3-[1-(3-methoxypropanoyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-3-[1-(3-methoxypropanoyl)piperidin-3-yl]propanamide
• Synonyms: N-(3,4-difluorobenzyl)-3-[1-(3-methoxypropanoyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.214745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6907997
• LogD (pH = 7.4): 1.6908
• Log P: 1.6908
• Molar Refractivity: 94.6574 cm^3
• Polarizability: 36.069057 Å^3
• Polar Surface Area: 58.64 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: 1.5
• LOG S: -3.77
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7