N3-methyl-N3-[3-(3-methylphenoxy)propyl]piperidine-1,3-dicarboxamide

• ChemBase ID: 412641
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: N1(C(=O)N)CC(C(=O)N(CCCOc2cc(ccc2)C)C)CCC1
• Canonical SMILES: Cc1cccc(c1)OCCCN(C(=O)C1CCCN(C1)C(=O)N)C
• InChI: InChI=1S/C18H27N3O3/c1-14-6-3-8-16(12-14)24-11-5-9-20(2)17(22)15-7-4-10-21(13-15)18(19)23/h3,6,8,12,15H,4-5,7,9-11,13H2,1-2H3,(H2,19,23)
• InChIKey: LHSXTMBVHUBQRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.874498
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1703762
• LogD (pH = 7.4): 1.1703767
• Log P: 1.1703767
• Molar Refractivity: 93.2383 cm^3
• Polarizability: 35.862137 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.77
• LOG S: -2.29
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 6