N-[2-(4-fluorophenyl)ethyl]-N-({2-[3-(hydroxymethyl)piperidin-1-yl]-7-methoxyquinolin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 362115
• Molecular Formular: C33H34FN3O5
• Molecular Mass: 571.6385632
• Monoisotopic Mass: 571.24824942
• SMILES: c1(c(CN(C(=O)c2cc3c(OCO3)cc2)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)OC)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1nc2cc(OC)ccc2cc1CN(C(=O)c1ccc2c(c1)OCO2)CCc1ccc(cc1)F
• InChI: InChI=1S/C33H34FN3O5/c1-40-28-10-6-24-15-26(32(35-29(24)17-28)36-13-2-3-23(18-36)20-38)19-37(14-12-22-4-8-27(34)9-5-22)33(39)25-7-11-30-31(16-25)42-21-41-30/h4-11,15-17,23,38H,2-3,12-14,18-21H2,1H3
• InChIKey: ZHAMQNDRHDYEMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)ethyl]-N-({2-[3-(hydroxymethyl)piperidin-1-yl]-7-methoxyquinolin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)ethyl]-N-({2-[3-(hydroxymethyl)piperidin-1-yl]-7-methoxyquinolin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-[2-(4-fluorophenyl)ethyl]-N-({2-[3-(hydroxymethyl)-1-piperidinyl]-7-methoxy-3-quinolinyl}methyl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430691
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.790534
• LogD (pH = 7.4): 5.2851644
• Log P: 5.297483
• Molar Refractivity: 158.4634 cm^3
• Polarizability: 61.188625 Å^3
• Polar Surface Area: 84.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 5.84
• LOG S: -6.66
• Polar Surface Area: 84.36 Å^2
• Rotatable Bonds: 8