N-(2,3-dimethylphenyl)-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide

• ChemBase ID: 512825
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: C(=O)(N1C(CCN2CCOCC2)CCCC1)Nc1c(c(ccc1)C)C
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)Nc1cccc(c1C)C
• InChI: InChI=1S/C20H31N3O2/c1-16-6-5-8-19(17(16)2)21-20(24)23-10-4-3-7-18(23)9-11-22-12-14-25-15-13-22/h5-6,8,18H,3-4,7,9-15H2,1-2H3,(H,21,24)
• InChIKey: BANXFQRIJYQAEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dimethylphenyl)-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2,3-dimethylphenyl)-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide
• Synonyms: N-(2,3-dimethylphenyl)-2-[2-(4-morpholinyl)ethyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.590033
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5305547
• LogD (pH = 7.4): 2.9502978
• Log P: 3.1218426
• Molar Refractivity: 103.2447 cm^3
• Polarizability: 39.04853 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.53
• LOG S: -3.88
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4