N-[1-(2-chlorophenyl)ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase ID: 677598
• Molecular Formular: C23H25ClN4O
• Molecular Mass: 408.9238
• Monoisotopic Mass: 408.17168912
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)NC(c2c(Cl)cccc2)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cccc2)NC(c1ccccc1Cl)C
• InChI: InChI=1S/C23H25ClN4O/c1-15(18-7-3-5-9-20(18)24)25-22(29)17-11-13-28(14-12-17)23-26-16(2)19-8-4-6-10-21(19)27-23/h3-10,15,17H,11-14H2,1-2H3,(H,25,29)
• InChIKey: XRIWKHZRLJTSDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-chlorophenyl)ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[1-(2-chlorophenyl)ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
• Synonyms: N-[1-(2-chlorophenyl)ethyl]-1-(4-methyl-2-quinazolinyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.62927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.536235
• LogD (pH = 7.4): 4.5776443
• Log P: 4.5781994
• Molar Refractivity: 116.7036 cm^3
• Polarizability: 45.620506 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.32
• LOG S: -6.75
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4