N3-[2-(4-propoxyphenyl)ethyl]piperidine-1,3-dicarboxamide

• ChemBase ID: 750814
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: N1(C(=O)N)CC(C(=O)NCCc2ccc(cc2)OCCC)CCC1
• Canonical SMILES: CCCOc1ccc(cc1)CCNC(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C18H27N3O3/c1-2-12-24-16-7-5-14(6-8-16)9-10-20-17(22)15-4-3-11-21(13-15)18(19)23/h5-8,15H,2-4,9-13H2,1H3,(H2,19,23)(H,20,22)
• InChIKey: GFGSKAQOZXISKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[2-(4-propoxyphenyl)ethyl]piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-[2-(4-propoxyphenyl)ethyl]piperidine-1,3-dicarboxamide
• Synonyms: N~3~-[2-(4-propoxyphenyl)ethyl]-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.352709
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4640632
• LogD (pH = 7.4): 1.4640633
• Log P: 1.4640633
• Molar Refractivity: 92.9862 cm^3
• Polarizability: 35.935093 Å^3
• Polar Surface Area: 84.66 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: 0.91
• LOG S: -2.41
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7