N3-[3-(3-ethylphenoxy)propyl]-N1,N1,N3-trimethylpiperidine-1,3-dicarboxamide

• ChemBase ID: 705382
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: C(=O)(N1CC(C(=O)N(CCCOc2cc(ccc2)CC)C)CCC1)N(C)C
• Canonical SMILES: CCc1cccc(c1)OCCCN(C(=O)C1CCCN(C1)C(=O)N(C)C)C
• InChI: InChI=1S/C21H33N3O3/c1-5-17-9-6-11-19(15-17)27-14-8-12-23(4)20(25)18-10-7-13-24(16-18)21(26)22(2)3/h6,9,11,15,18H,5,7-8,10,12-14,16H2,1-4H3
• InChIKey: ZFPGULUPXOPUDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[3-(3-ethylphenoxy)propyl]-N1,N1,N3-trimethylpiperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-[3-(3-ethylphenoxy)propyl]-N1,N1,N3-trimethylpiperidine-1,3-dicarboxamide
• Synonyms: N~3~-[3-(3-ethylphenoxy)propyl]-N~1~,N~1~,N~3~-trimethyl-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0622969
• LogD (pH = 7.4): 2.0622973
• Log P: 2.0622973
• Molar Refractivity: 107.6327 cm^3
• Polarizability: 41.377747 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.0
• LOG S: -4.5
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 7