1-cyclopentyl-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine

• ChemBase ID: 467338
• Molecular Formular: C20H29NO2
• Molecular Mass: 315.44976
• Monoisotopic Mass: 315.21982917
• SMILES: c1(C(=O)C2CN(C3CCCC3)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C1CCCC1
• InChI: InChI=1S/C20H29NO2/c1-14-11-17(12-15(2)20(14)23-3)19(22)16-7-6-10-21(13-16)18-8-4-5-9-18/h11-12,16,18H,4-10,13H2,1-3H3
• InChIKey: QMRPJUIDZIQDDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine
• IUPAC Traditional name: 1-cyclopentyl-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine
• Synonyms: (1-cyclopentyl-3-piperidinyl)(4-methoxy-3,5-dimethylphenyl)methanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.78
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 4.87

JChem

• Molar Refractivity: 94.9919 cm^3
• Polarizability: 36.762413 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.732592
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1281521
• LogD (pH = 7.4): 2.6456242
• Log P: 4.3973