1-{1-[(2,5-difluorophenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase ID: 699115
• Molecular Formular: C21H31F2N3O2
• Molecular Mass: 395.4865464
• Monoisotopic Mass: 395.23843369
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2c(ccc(c2)F)F)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cc(F)ccc1F
• InChI: InChI=1S/C21H31F2N3O2/c1-28-12-8-24-21(27)16-3-2-9-26(15-16)19-6-10-25(11-7-19)14-17-13-18(22)4-5-20(17)23/h4-5,13,16,19H,2-3,6-12,14-15H2,1H3,(H,24,27)
• InChIKey: MYIIWIMAIALGHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2,5-difluorophenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-{1-[(2,5-difluorophenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• Synonyms: 1'-(2,5-difluorobenzyl)-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.814017
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0382397
• LogD (pH = 7.4): -0.80062896
• Log P: 1.8256286
• Molar Refractivity: 106.4749 cm^3
• Polarizability: 40.79653 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.94
• LOG S: -3.74
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7