3-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase ID: 729991
• Molecular Formular: C21H26F2N4O2
• Molecular Mass: 404.4535464
• Monoisotopic Mass: 404.20238253
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN(Cc1n[nH]c(c1)C1CC1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1cccc(c1F)F)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C21H26F2N4O2/c1-26(12-16-10-18(25-24-16)14-6-7-14)13-21(29)8-3-9-27(20(21)28)11-15-4-2-5-17(22)19(15)23/h2,4-5,10,14,29H,3,6-9,11-13H2,1H3,(H,24,25)
• InChIKey: DUUNTZNUSCFNAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC Traditional name: 3-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
• Synonyms: 3-{[[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino]methyl}-1-(2,3-difluorobenzyl)-3-hydroxy-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.43102
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.26797476
• LogD (pH = 7.4): 1.8065746
• Log P: 2.0555086
• Molar Refractivity: 106.3979 cm^3
• Polarizability: 40.039993 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.57
• LOG S: -3.72
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 7