1-(3,5-dichloro-4-methylbenzoyl)-3-(3-methoxypropyl)piperidine

• ChemBase ID: 325459
• Molecular Formular: C17H23Cl2NO2
• Molecular Mass: 344.27602
• Monoisotopic Mass: 343.11058434
• SMILES: N1(C(=O)c2cc(c(c(c2)Cl)C)Cl)CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C17H23Cl2NO2/c1-12-15(18)9-14(10-16(12)19)17(21)20-7-3-5-13(11-20)6-4-8-22-2/h9-10,13H,3-8,11H2,1-2H3
• InChIKey: WHZKEONSFAPNNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dichloro-4-methylbenzoyl)-3-(3-methoxypropyl)piperidine
• IUPAC Traditional name: 1-(3,5-dichloro-4-methylbenzoyl)-3-(3-methoxypropyl)piperidine
• Synonyms: 1-(3,5-dichloro-4-methylbenzoyl)-3-(3-methoxypropyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.303673
• LogD (pH = 7.4): 4.3036733
• Log P: 4.3036733
• Molar Refractivity: 92.0761 cm^3
• Polarizability: 35.230743 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.69
• LOG S: -4.86
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5