N-(2,5-difluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxamide

• ChemBase ID: 848956
• Molecular Formular: C18H26F2N4O2
• Molecular Mass: 368.4214464
• Monoisotopic Mass: 368.20238253
• SMILES: C(=O)(N1CCC(N2CCN(CC2)CCO)CC1)Nc1cc(ccc1F)F
• Canonical SMILES: OCCN1CCN(CC1)C1CCN(CC1)C(=O)Nc1cc(F)ccc1F
• InChI: InChI=1S/C18H26F2N4O2/c19-14-1-2-16(20)17(13-14)21-18(26)24-5-3-15(4-6-24)23-9-7-22(8-10-23)11-12-25/h1-2,13,15,25H,3-12H2,(H,21,26)
• InChIKey: BFIGAYIBTFIJIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-difluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2,5-difluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxamide
• Synonyms: N-(2,5-difluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.193446
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.052262
• LogD (pH = 7.4): -0.29447246
• Log P: 0.7939904
• Molar Refractivity: 97.6174 cm^3
• Polarizability: 36.383404 Å^3
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.73
• LOG S: -2.51
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 4