1-[(2-methoxyphenyl)methyl]-6-oxo-N-[3-(pyridin-2-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 844529
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCc1ncccc1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C22H27N3O3/c1-28-20-10-3-2-7-17(20)15-25-16-18(11-12-21(25)26)22(27)24-14-6-9-19-8-4-5-13-23-19/h2-5,7-8,10,13,18H,6,9,11-12,14-16H2,1H3,(H,24,27)
• InChIKey: AZKAEJHIRXJQKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methoxyphenyl)methyl]-6-oxo-N-[3-(pyridin-2-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(2-methoxyphenyl)methyl]-6-oxo-N-[3-(pyridin-2-yl)propyl]piperidine-3-carboxamide
• Synonyms: 1-(2-methoxybenzyl)-6-oxo-N-[3-(2-pyridinyl)propyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.433385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5173904
• LogD (pH = 7.4): 1.5641369
• Log P: 1.5647693
• Molar Refractivity: 107.0241 cm^3
• Polarizability: 41.641922 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -4.07
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7