1-(7-methoxy-4-methylquinazolin-2-yl)-N-methyl-N-(oxan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 363475
• Molecular Formular: C23H32N4O3
• Molecular Mass: 412.52518
• Monoisotopic Mass: 412.2474409
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(C(=O)N(CC2OCCCC2)C)CCC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCCC(C1)C(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C23H32N4O3/c1-16-20-10-9-18(29-3)13-21(20)25-23(24-16)27-11-6-7-17(14-27)22(28)26(2)15-19-8-4-5-12-30-19/h9-10,13,17,19H,4-8,11-12,14-15H2,1-3H3
• InChIKey: DHSIAFUICUPLEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-methoxy-4-methylquinazolin-2-yl)-N-methyl-N-(oxan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(7-methoxy-4-methylquinazolin-2-yl)-N-methyl-N-(oxan-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1-(7-methoxy-4-methyl-2-quinazolinyl)-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7373931
• LogD (pH = 7.4): 2.915346
• Log P: 2.9181767
• Molar Refractivity: 116.929 cm^3
• Polarizability: 45.84484 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 4.31
• LOG S: -4.43