1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]piperidin-4-amine

• ChemBase ID: 491702
• Molecular Formular: C25H32N4O3S
• Molecular Mass: 468.61158
• Monoisotopic Mass: 468.2195119
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(CC1)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: CN(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)CCOc1ccc(cc1)C
• InChI: InChI=1S/C25H32N4O3S/c1-18-5-7-21(8-6-18)32-16-15-28(3)20-11-13-29(14-12-20)25-26-19(2)23-10-9-22(33(4,30)31)17-24(23)27-25/h5-10,17,20H,11-16H2,1-4H3
• InChIKey: SJEPSWAXKWRINJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]piperidin-4-amine
• IUPAC Traditional name: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]piperidin-4-amine
• Synonyms: N-methyl-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-N-[2-(4-methylphenoxy)ethyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.672232
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.022132859
• LogD (pH = 7.4): 1.4095346
• Log P: 3.3678482
• Molar Refractivity: 132.8147 cm^3
• Polarizability: 52.50165 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.84
• LOG S: -4.62
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6