N-(2H-1,3-benzodioxol-5-ylmethyl)-1-(4,7-dimethylquinazolin-2-yl)piperidine-3-carboxamide

• ChemBase ID: 363276
• Molecular Formular: C24H26N4O3
• Molecular Mass: 418.48824
• Monoisotopic Mass: 418.20049071
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CC(C(=O)NCc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H26N4O3/c1-15-5-7-19-16(2)26-24(27-20(19)10-15)28-9-3-4-18(13-28)23(29)25-12-17-6-8-21-22(11-17)31-14-30-21/h5-8,10-11,18H,3-4,9,12-14H2,1-2H3,(H,25,29)
• InChIKey: UTMKXHLRECZYLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-(4,7-dimethylquinazolin-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-(4,7-dimethylquinazolin-2-yl)piperidine-3-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-1-(4,7-dimethyl-2-quinazolinyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.967171
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.6877592
• LogD (pH = 7.4): 3.8476572
• Log P: 3.850142
• Molar Refractivity: 118.1341 cm^3
• Polarizability: 46.133476 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.14
• LOG S: -5.67
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 4