methyl 2-{[1-(4-methylquinazolin-2-yl)piperidin-4-yl]formamido}acetate

• ChemBase ID: 350113
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)NCC(=O)OC)CC1
• Canonical SMILES: COC(=O)CNC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C18H22N4O3/c1-12-14-5-3-4-6-15(14)21-18(20-12)22-9-7-13(8-10-22)17(24)19-11-16(23)25-2/h3-6,13H,7-11H2,1-2H3,(H,19,24)
• InChIKey: LJONZPOYOOVGKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[1-(4-methylquinazolin-2-yl)piperidin-4-yl]formamido}acetate
• IUPAC Traditional name: methyl 2-{[1-(4-methylquinazolin-2-yl)piperidin-4-yl]formamido}acetate
• Synonyms: methyl N-{[1-(4-methyl-2-quinazolinyl)-4-piperidinyl]carbonyl}glycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.381321
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4150193
• LogD (pH = 7.4): 1.4564251
• Log P: 1.456984
• Molar Refractivity: 93.7211 cm^3
• Polarizability: 36.76938 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.56
• LOG S: -4.58
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 4