N-(5-chloro-2-methoxyphenyl)-3-[1-(quinoline-6-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 559224
• Molecular Formular: C25H26ClN3O3
• Molecular Mass: 451.94524
• Monoisotopic Mass: 451.16626939
• SMILES: N1(C(=O)c2cc3c(nccc3)cc2)CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)c1ccc2c(c1)cccn2)Cl
• InChI: InChI=1S/C25H26ClN3O3/c1-32-23-10-8-20(26)15-22(23)28-24(30)11-6-17-4-3-13-29(16-17)25(31)19-7-9-21-18(14-19)5-2-12-27-21/h2,5,7-10,12,14-15,17H,3-4,6,11,13,16H2,1H3,(H,28,30)
• InChIKey: BMNZASYUGWKBQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-3-[1-(quinoline-6-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-3-[1-(quinoline-6-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-3-[1-(6-quinolinylcarbonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.302462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.08053
• LogD (pH = 7.4): 4.0936275
• Log P: 4.093803
• Molar Refractivity: 125.8774 cm^3
• Polarizability: 48.944355 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.37
• LOG S: -6.58
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5