N-[(3,4-difluorophenyl)methyl]-3-[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]propanamide

• ChemBase ID: 685297
• Molecular Formular: C20H24F2N4O
• Molecular Mass: 374.4275664
• Monoisotopic Mass: 374.19181785
• SMILES: N1(Cc2ncccn2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)Cc1ncccn1
• InChI: InChI=1S/C20H24F2N4O/c21-17-6-4-16(11-18(17)22)12-25-20(27)7-5-15-3-1-10-26(13-15)14-19-23-8-2-9-24-19/h2,4,6,8-9,11,15H,1,3,5,7,10,12-14H2,(H,25,27)
• InChIKey: DSOIUFNVNLCJHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-3-[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-3-[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]propanamide
• Synonyms: N-(3,4-difluorobenzyl)-3-[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.965875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.646463
• LogD (pH = 7.4): 2.6040106
• Log P: 2.6512616
• Molar Refractivity: 100.021 cm^3
• Polarizability: 37.902985 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -3.52
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7