N-(4-chlorophenyl)-3-[1-(quinoline-6-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 499018
• Molecular Formular: C24H24ClN3O2
• Molecular Mass: 421.91926
• Monoisotopic Mass: 421.1557047
• SMILES: N1(C(=O)c2cc3c(nccc3)cc2)CC(CCC(=O)Nc2ccc(Cl)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)CCC1CCCN(C1)C(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C24H24ClN3O2/c25-20-7-9-21(10-8-20)27-23(29)12-5-17-3-2-14-28(16-17)24(30)19-6-11-22-18(15-19)4-1-13-26-22/h1,4,6-11,13,15,17H,2-3,5,12,14,16H2,(H,27,29)
• InChIKey: YEBVSDIYMPGDST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-3-[1-(quinoline-6-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(4-chlorophenyl)-3-[1-(quinoline-6-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(4-chlorophenyl)-3-[1-(6-quinolinylcarbonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.144689
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2382016
• LogD (pH = 7.4): 4.251304
• Log P: 4.251474
• Molar Refractivity: 119.4142 cm^3
• Polarizability: 46.427895 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.94
• LOG S: -6.72
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5