N-[(3,4-difluorophenyl)methyl]-3-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl}propanamide

• ChemBase ID: 644474
• Molecular Formular: C21H27F2N5O2
• Molecular Mass: 419.4681864
• Monoisotopic Mass: 419.21328157
• SMILES: N1(C(=O)CCCn2ncnc2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C21H27F2N5O2/c22-18-7-5-17(11-19(18)23)12-25-20(29)8-6-16-3-1-9-27(13-16)21(30)4-2-10-28-15-24-14-26-28/h5,7,11,14-16H,1-4,6,8-10,12-13H2,(H,25,29)
• InChIKey: XPTOJWKHZZZGKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.257344
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5692525
• LogD (pH = 7.4): 1.5694948
• Log P: 1.569498
• Molar Refractivity: 120.5354 cm^3
• Polarizability: 40.9113 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.34
• LOG S: -4.59
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 9