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

• ChemBase ID: 576826
• Molecular Formular: C30H33FN4O3S
• Molecular Mass: 548.6714232
• Monoisotopic Mass: 548.22574016
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)OC)N1CC(CO)CCC1)CCc1ccc(F)cc1
• Canonical SMILES: OCC1CCCN(C1)c1nc2cc(OC)ccc2cc1CN(C(=O)c1csc(n1)C)CCc1ccc(cc1)F
• InChI: InChI=1S/C30H33FN4O3S/c1-20-32-28(19-39-20)30(37)35(13-11-21-5-8-25(31)9-6-21)17-24-14-23-7-10-26(38-2)15-27(23)33-29(24)34-12-3-4-22(16-34)18-36/h5-10,14-15,19,22,36H,3-4,11-13,16-18H2,1-2H3
• InChIKey: CZAAKPBUIPTSPS-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)-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)ethyl]-N-({2-[3-(hydroxymethyl)piperidin-1-yl]-7-methoxyquinolin-3-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide
• Synonyms: N-[2-(4-fluorophenyl)ethyl]-N-({2-[3-(hydroxymethyl)-1-piperidinyl]-7-methoxy-3-quinolinyl}methyl)-2-methyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430691
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.3350096
• LogD (pH = 7.4): 4.829639
• Log P: 4.841957
• Molar Refractivity: 151.9736 cm^3
• Polarizability: 58.279438 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.27
• LOG S: -6.6
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 8