N-cyclooctyl-4-[2-(3-methoxypropyl)piperidin-1-yl]-4-oxobutanamide

• ChemBase ID: 767023
• Molecular Formular: C21H38N2O3
• Molecular Mass: 366.53802
• Monoisotopic Mass: 366.28824309
• SMILES: N1(C(=O)CCC(=O)NC2CCCCCCC2)C(CCCOC)CCCC1
• Canonical SMILES: COCCCC1CCCCN1C(=O)CCC(=O)NC1CCCCCCC1
• InChI: InChI=1S/C21H38N2O3/c1-26-17-9-13-19-12-7-8-16-23(19)21(25)15-14-20(24)22-18-10-5-3-2-4-6-11-18/h18-19H,2-17H2,1H3,(H,22,24)
• InChIKey: LAEYNAZKSBXXPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclooctyl-4-[2-(3-methoxypropyl)piperidin-1-yl]-4-oxobutanamide
• IUPAC Traditional name: N-cyclooctyl-4-[2-(3-methoxypropyl)piperidin-1-yl]-4-oxobutanamide
• Synonyms: N-cyclooctyl-4-[2-(3-methoxypropyl)piperidin-1-yl]-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.945978
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7875476
• LogD (pH = 7.4): 2.787548
• Log P: 2.787548
• Molar Refractivity: 104.4534 cm^3
• Polarizability: 41.059948 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.17
• LOG S: -4.58
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8