6-chloro-4-[3-(3-methoxypropyl)piperidine-1-carbonyl]-2-methylquinoline

• ChemBase ID: 345634
• Molecular Formular: C20H25ClN2O2
• Molecular Mass: 360.8777
• Monoisotopic Mass: 360.16045573
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)Cl)N1CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)c1cc(C)nc2c1cc(Cl)cc2
• InChI: InChI=1S/C20H25ClN2O2/c1-14-11-18(17-12-16(21)7-8-19(17)22-14)20(24)23-9-3-5-15(13-23)6-4-10-25-2/h7-8,11-12,15H,3-6,9-10,13H2,1-2H3
• InChIKey: CBPRYPXEBPGIEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-[3-(3-methoxypropyl)piperidine-1-carbonyl]-2-methylquinoline
• IUPAC Traditional name: 6-chloro-4-[3-(3-methoxypropyl)piperidine-1-carbonyl]-2-methylquinoline
• Synonyms: 6-chloro-4-{[3-(3-methoxypropyl)-1-piperidinyl]carbonyl}-2-methylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4747496
• LogD (pH = 7.4): 3.475226
• Log P: 3.475232
• Molar Refractivity: 100.7429 cm^3
• Polarizability: 39.9393 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.83
• LOG S: -4.25
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5