4-[(3,4-difluorophenyl)methyl]-3-{2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase ID: 634448
• Molecular Formular: C20H27F2N3O3
• Molecular Mass: 395.4434864
• Monoisotopic Mass: 395.20204818
• SMILES: C(C1N(Cc2cc(c(cc2)F)F)CCNC1=O)C(=O)N1CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H27F2N3O3/c1-28-13-14-4-7-24(8-5-14)19(26)11-18-20(27)23-6-9-25(18)12-15-2-3-16(21)17(22)10-15/h2-3,10,14,18H,4-9,11-13H2,1H3,(H,23,27)
• InChIKey: YDLZGYQIPLTZPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,4-difluorophenyl)methyl]-3-{2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC Traditional name: 4-[(3,4-difluorophenyl)methyl]-3-{2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• Synonyms: 4-(3,4-difluorobenzyl)-3-{2-[4-(methoxymethyl)-1-piperidinyl]-2-oxoethyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.844094
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7252926
• LogD (pH = 7.4): 0.90944165
• Log P: 0.91238695
• Molar Refractivity: 101.3064 cm^3
• Polarizability: 38.714325 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.49
• LOG S: -1.83
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5