6-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]quinoline

• ChemBase ID: 454771
• Molecular Formular: C23H21ClN2O2
• Molecular Mass: 392.87804
• Monoisotopic Mass: 392.1291556
• SMILES: N1(C(=O)c2cc3c(nccc3)cc2)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C23H21ClN2O2/c1-15-12-19(24)7-8-20(15)22(27)18-5-3-11-26(14-18)23(28)17-6-9-21-16(13-17)4-2-10-25-21/h2,4,6-10,12-13,18H,3,5,11,14H2,1H3
• InChIKey: DWJQOBKKKZUAMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]quinoline
• IUPAC Traditional name: 6-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]quinoline
• Synonyms: (4-chloro-2-methylphenyl)[1-(6-quinolinylcarbonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 4.43
• LOG S: -5.79

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.452343
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.516346
• LogD (pH = 7.4): 4.529446
• Log P: 4.529616
• Molar Refractivity: 110.7421 cm^3
• Polarizability: 43.373383 Å^3
• Polar Surface Area: 50.27 Å^2