N-[(3,4-difluorophenyl)methyl]-3-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 689173
• Molecular Formular: C22H26F2N2O2
• Molecular Mass: 388.4508464
• Monoisotopic Mass: 388.19623452
• SMILES: N1(Cc2cc(O)ccc2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C22H26F2N2O2/c23-20-8-6-17(12-21(20)24)13-25-22(28)9-7-16-4-2-10-26(14-16)15-18-3-1-5-19(27)11-18/h1,3,5-6,8,11-12,16,27H,2,4,7,9-10,13-15H2,(H,25,28)
• InChIKey: YYHHNZKKCSDIIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-3-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-3-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}propanamide
• Synonyms: N-(3,4-difluorobenzyl)-3-[1-(3-hydroxybenzyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.486241
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9403475
• LogD (pH = 7.4): 2.6847649
• Log P: 3.5522292
• Molar Refractivity: 105.8269 cm^3
• Polarizability: 40.269176 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.49
• LOG S: -4.42
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7