2-(2-methoxyethyl)-N-[2-methyl-5-(propylcarbamoyl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 532952
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: C(=O)(N1C(CCOC)CCCC1)Nc1cc(C(=O)NCCC)ccc1C
• Canonical SMILES: CCCNC(=O)c1ccc(c(c1)NC(=O)N1CCCCC1CCOC)C
• InChI: InChI=1S/C20H31N3O3/c1-4-11-21-19(24)16-9-8-15(2)18(14-16)22-20(25)23-12-6-5-7-17(23)10-13-26-3/h8-9,14,17H,4-7,10-13H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: XOEWJENLMQHCDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-N-[2-methyl-5-(propylcarbamoyl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 2-(2-methoxyethyl)-N-[2-methyl-5-(propylcarbamoyl)phenyl]piperidine-1-carboxamide
• Synonyms: 2-(2-methoxyethyl)-N-{2-methyl-5-[(propylamino)carbonyl]phenyl}piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.200958
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.714948
• LogD (pH = 7.4): 2.7149477
• Log P: 2.7149484
• Molar Refractivity: 105.4011 cm^3
• Polarizability: 39.325024 Å^3
• Polar Surface Area: 70.67 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: 2.38
• LOG S: -3.87
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7