1-(4-chloro-2-methylbenzoyl)-2-(3-methoxypropyl)piperidine

• ChemBase ID: 666366
• Molecular Formular: C17H24ClNO2
• Molecular Mass: 309.83096
• Monoisotopic Mass: 309.14955669
• SMILES: C(=O)(N1C(CCCOC)CCCC1)c1c(cc(cc1)Cl)C
• Canonical SMILES: COCCCC1CCCCN1C(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C17H24ClNO2/c1-13-12-14(18)8-9-16(13)17(20)19-10-4-3-6-15(19)7-5-11-21-2/h8-9,12,15H,3-7,10-11H2,1-2H3
• InChIKey: LRGIREOZNGUJJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-2-methylbenzoyl)-2-(3-methoxypropyl)piperidine
• IUPAC Traditional name: 1-(4-chloro-2-methylbenzoyl)-2-(3-methoxypropyl)piperidine
• Synonyms: 1-(4-chloro-2-methylbenzoyl)-2-(3-methoxypropyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.829184
• LogD (pH = 7.4): 3.8291843
• Log P: 3.8291843
• Molar Refractivity: 87.1415 cm^3
• Polarizability: 33.33382 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: 3.02
• LOG S: -4.04
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5