1-(5-chloro-2-methylbenzoyl)-3-(3-methoxypropyl)piperidine

• ChemBase ID: 314940
• Molecular Formular: C17H24ClNO2
• Molecular Mass: 309.83096
• Monoisotopic Mass: 309.14955669
• SMILES: C(=O)(N1CC(CCC1)CCCOC)c1c(ccc(c1)Cl)C
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)c1cc(Cl)ccc1C
• InChI: InChI=1S/C17H24ClNO2/c1-13-7-8-15(18)11-16(13)17(20)19-9-3-5-14(12-19)6-4-10-21-2/h7-8,11,14H,3-6,9-10,12H2,1-2H3
• InChIKey: KVHQXSWZTIXQOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-methylbenzoyl)-3-(3-methoxypropyl)piperidine
• IUPAC Traditional name: 1-(5-chloro-2-methylbenzoyl)-3-(3-methoxypropyl)piperidine
• Synonyms: 1-(5-chloro-2-methylbenzoyl)-3-(3-methoxypropyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6996284
• LogD (pH = 7.4): 3.6996286
• Log P: 3.6996286
• Molar Refractivity: 87.2713 cm^3
• Polarizability: 33.327736 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: 2.88
• LOG S: -3.92
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5