1-[(2-methoxyphenyl)methyl]-6-oxo-N-[4-(pyridin-2-yl)butyl]piperidine-3-carboxamide

• ChemBase ID: 595723
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCCc1ncccc1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCCCCc1ccccn1
• InChI: InChI=1S/C23H29N3O3/c1-29-21-11-3-2-8-18(21)16-26-17-19(12-13-22(26)27)23(28)25-15-7-5-10-20-9-4-6-14-24-20/h2-4,6,8-9,11,14,19H,5,7,10,12-13,15-17H2,1H3,(H,25,28)
• InChIKey: XBVQAKOWPHXBKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methoxyphenyl)methyl]-6-oxo-N-[4-(pyridin-2-yl)butyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(2-methoxyphenyl)methyl]-6-oxo-N-[4-(pyridin-2-yl)butyl]piperidine-3-carboxamide
• Synonyms: 1-(2-methoxybenzyl)-6-oxo-N-[4-(2-pyridinyl)butyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.50973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6767247
• LogD (pH = 7.4): 2.002821
• Log P: 2.009338
• Molar Refractivity: 111.6251 cm^3
• Polarizability: 43.40768 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.94
• LOG S: -4.48
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8