N-(4-chlorophenyl)-3-[1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 351533
• Molecular Formular: C25H27ClN4O2
• Molecular Mass: 450.96048
• Monoisotopic Mass: 450.1822538
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)CC(CCC(=O)Nc2ccc(Cl)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)CCC1CCCN(C1)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C25H27ClN4O2/c1-16-17(2)28-23-14-19(6-11-22(23)27-16)25(32)30-13-3-4-18(15-30)5-12-24(31)29-21-9-7-20(26)8-10-21/h6-11,14,18H,3-5,12-13,15H2,1-2H3,(H,29,31)
• InChIKey: UOSQPZFIOSOKSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-3-[1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(4-chlorophenyl)-3-[1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(4-chlorophenyl)-3-{1-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.144689
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6823163
• LogD (pH = 7.4): 3.6823912
• Log P: 3.6823921
• Molar Refractivity: 126.0683 cm^3
• Polarizability: 49.067963 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.14
• LOG S: -7.3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5