N-[(3,4-difluorophenyl)methyl]-3-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-yl}propanamide

• ChemBase ID: 724169
• Molecular Formular: C21H28F2N4O
• Molecular Mass: 390.4700264
• Monoisotopic Mass: 390.22311798
• SMILES: n1n(ccc1)CCCN1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C21H28F2N4O/c22-19-7-5-18(14-20(19)23)15-24-21(28)8-6-17-4-1-10-26(16-17)11-3-13-27-12-2-9-25-27/h2,5,7,9,12,14,17H,1,3-4,6,8,10-11,13,15-16H2,(H,24,28)
• InChIKey: ZJZBYNBTIPVRMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.358775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6912507
• LogD (pH = 7.4): 0.60417575
• Log P: 2.690555
• Molar Refractivity: 117.0912 cm^3
• Polarizability: 40.0978 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -4.72
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 9