N3-[3-(3-ethylphenoxy)propyl]-N3-methylpiperidine-1,3-dicarboxamide

• ChemBase ID: 555430
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: N1(C(=O)N)CC(C(=O)N(CCCOc2cc(ccc2)CC)C)CCC1
• Canonical SMILES: CCc1cccc(c1)OCCCN(C(=O)C1CCCN(C1)C(=O)N)C
• InChI: InChI=1S/C19H29N3O3/c1-3-15-7-4-9-17(13-15)25-12-6-10-21(2)18(23)16-8-5-11-22(14-16)19(20)24/h4,7,9,13,16H,3,5-6,8,10-12,14H2,1-2H3,(H2,20,24)
• InChIKey: HVQPDWQKITYREW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[3-(3-ethylphenoxy)propyl]-N3-methylpiperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-[3-(3-ethylphenoxy)propyl]-N3-methylpiperidine-1,3-dicarboxamide
• Synonyms: N~3~-[3-(3-ethylphenoxy)propyl]-N~3~-methyl-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.874498
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6149449
• LogD (pH = 7.4): 1.6149453
• Log P: 1.6149453
• Molar Refractivity: 97.8393 cm^3
• Polarizability: 37.699425 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.3
• LOG S: -2.84
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 7