N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide

• ChemBase ID: 662322
• Molecular Formular: C24H32N4O3S
• Molecular Mass: 456.60088
• Monoisotopic Mass: 456.2195119
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(C(=O)NCCC2=CCCCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NCCC1=CCCCC1
• InChI: InChI=1S/C24H32N4O3S/c1-17-21-11-10-20(32(2,30)31)15-22(21)27-24(26-17)28-14-6-9-19(16-28)23(29)25-13-12-18-7-4-3-5-8-18/h7,10-11,15,19H,3-6,8-9,12-14,16H2,1-2H3,(H,25,29)
• InChIKey: IRNHBOKFKFJERQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.299729
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9045017
• LogD (pH = 7.4): 2.9046397
• Log P: 2.9046414
• Molar Refractivity: 127.99 cm^3
• Polarizability: 50.22406 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.67
• LOG S: -6.21
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 5