N3-[3-(2-ethoxyphenyl)propyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase ID: 582472
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: C(=O)(N1CC(C(=O)NCCCc2c(OCC)cccc2)CCC1)N(C)C
• Canonical SMILES: CCOc1ccccc1CCCNC(=O)C1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C20H31N3O3/c1-4-26-18-12-6-5-9-16(18)10-7-13-21-19(24)17-11-8-14-23(15-17)20(25)22(2)3/h5-6,9,12,17H,4,7-8,10-11,13-15H2,1-3H3,(H,21,24)
• InChIKey: WCUSFSSSPFCVQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[3-(2-ethoxyphenyl)propyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-[3-(2-ethoxyphenyl)propyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• Synonyms: N~3~-[3-(2-ethoxyphenyl)propyl]-N~1~,N~1~-dimethylpiperidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.799855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8334614
• LogD (pH = 7.4): 1.8334616
• Log P: 1.8334616
• Molar Refractivity: 102.8566 cm^3
• Polarizability: 39.612823 Å^3
• Polar Surface Area: 61.88 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: 2.53
• LOG S: -4.0
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7