3-[(4-cyclopentylpiperazin-1-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase ID: 493739
• Molecular Formular: C22H31F2N3O2
• Molecular Mass: 407.4972464
• Monoisotopic Mass: 407.23843369
• SMILES: C1(C(=O)N(Cc2cc(c(cc2)F)F)CCC1)(CN1CCN(CC1)C1CCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCN(CC1)C1CCCC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H31F2N3O2/c23-19-7-6-17(14-20(19)24)15-27-9-3-8-22(29,21(27)28)16-25-10-12-26(13-11-25)18-4-1-2-5-18/h6-7,14,18,29H,1-5,8-13,15-16H2
• InChIKey: UKRNFLWJYRVAIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-cyclopentylpiperazin-1-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC Traditional name: 3-[(4-cyclopentylpiperazin-1-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
• Synonyms: 3-[(4-cyclopentyl-1-piperazinyl)methyl]-1-(3,4-difluorobenzyl)-3-hydroxy-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.441779
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6545861
• LogD (pH = 7.4): 0.9631608
• Log P: 2.5238705
• Molar Refractivity: 108.7403 cm^3
• Polarizability: 41.83994 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.19
• LOG S: -2.61
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5