1-(cyclohexylmethyl)-N-[(3,4-difluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 827898
• Molecular Formular: C20H26F2N2O2
• Molecular Mass: 364.4294464
• Monoisotopic Mass: 364.19623452
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc(c(cc2)F)F)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H26F2N2O2/c21-17-8-6-15(10-18(17)22)11-23-20(26)16-7-9-19(25)24(13-16)12-14-4-2-1-3-5-14/h6,8,10,14,16H,1-5,7,9,11-13H2,(H,23,26)
• InChIKey: YCVKHZDSHGZLNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-N-[(3,4-difluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-N-[(3,4-difluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• Synonyms: 1-(cyclohexylmethyl)-N-(3,4-difluorobenzyl)-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.29442
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0081809
• LogD (pH = 7.4): 3.008181
• Log P: 3.008181
• Molar Refractivity: 95.3508 cm^3
• Polarizability: 36.447838 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.58
• LOG S: -4.37
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5