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

• ChemBase ID: 660207
• Molecular Formular: C19H25F2N3O3
• Molecular Mass: 381.4169064
• Monoisotopic Mass: 381.18639812
• SMILES: C(C1N(Cc2cc(c(cc2)F)F)CCNC1=O)C(=O)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H25F2N3O3/c20-15-2-1-14(9-16(15)21)11-24-8-5-22-19(27)17(24)10-18(26)23-6-3-13(12-25)4-7-23/h1-2,9,13,17,25H,3-8,10-12H2,(H,22,27)
• InChIKey: MEGAWUYCNZJMNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8430605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.082166106
• LogD (pH = 7.4): 0.26631513
• Log P: 0.26926047
• Molar Refractivity: 96.5552 cm^3
• Polarizability: 36.820686 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.91
• LOG S: -1.51
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5