N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide

• ChemBase ID: 323074
• Molecular Formular: C26H30N4O4
• Molecular Mass: 462.5408
• Monoisotopic Mass: 462.22670546
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(C(=O)NCCC2Oc3c(OC2)cccc3)CCC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCCC(C1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C26H30N4O4/c1-17-21-10-9-19(32-2)14-22(21)29-26(28-17)30-13-5-6-18(15-30)25(31)27-12-11-20-16-33-23-7-3-4-8-24(23)34-20/h3-4,7-10,14,18,20H,5-6,11-13,15-16H2,1-2H3,(H,27,31)
• InChIKey: XMIXPBXTSXBPEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• Synonyms: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-(7-methoxy-4-methyl-2-quinazolinyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.130658
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.0851393
• LogD (pH = 7.4): 3.2630925
• Log P: 3.265923
• Molar Refractivity: 128.7586 cm^3
• Polarizability: 50.577225 Å^3
• Polar Surface Area: 85.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.93
• LOG S: -6.43
• Polar Surface Area: 85.81 Å^2
• Rotatable Bonds: 5