1-[(3,4-difluorophenyl)methyl]-3-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase ID: 851760
• Molecular Formular: C19H24F2N4O2
• Molecular Mass: 378.4162664
• Monoisotopic Mass: 378.18673247
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCc1c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)CNCC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C19H24F2N4O2/c1-13-15(11-24(2)23-13)9-22-12-19(27)6-3-7-25(18(19)26)10-14-4-5-16(20)17(21)8-14/h4-5,8,11,22,27H,3,6-7,9-10,12H2,1-2H3
• InChIKey: VQHWFFRHCGLBAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-difluorophenyl)methyl]-3-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC Traditional name: 1-[(3,4-difluorophenyl)methyl]-3-({[(1,3-dimethylpyrazol-4-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• Synonyms: 1-(3,4-difluorobenzyl)-3-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-3-hydroxy-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.449993
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.404416
• LogD (pH = 7.4): 0.31998533
• Log P: 1.2227044
• Molar Refractivity: 109.0898 cm^3
• Polarizability: 37.018456 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.55
• LOG S: -4.1
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6