N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-3-methylthiophene-2-carboxamide

• ChemBase ID: 492835
• Molecular Formular: C29H30FN3O3S
• Molecular Mass: 519.6302032
• Monoisotopic Mass: 519.19919106
• SMILES: c1(c(CN(C(=O)c2c(ccs2)C)Cc2ccc(cc2)OC)cc2c(n1)cc(cc2)F)N1CCC(CC1)O
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1sccc1C)Cc1cc2ccc(cc2nc1N1CCC(CC1)O)F
• InChI: InChI=1S/C29H30FN3O3S/c1-19-11-14-37-27(19)29(35)33(17-20-3-7-25(36-2)8-4-20)18-22-15-21-5-6-23(30)16-26(21)31-28(22)32-12-9-24(34)10-13-32/h3-8,11,14-16,24,34H,9-10,12-13,17-18H2,1-2H3
• InChIKey: WYHWSCPHVNPAIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-3-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-3-methylthiophene-2-carboxamide
• Synonyms: N-{[7-fluoro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-N-(4-methoxybenzyl)-3-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177715
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.2049866
• LogD (pH = 7.4): 5.308239
• Log P: 5.3097334
• Molar Refractivity: 145.1534 cm^3
• Polarizability: 55.466843 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.44
• LOG S: -6.66
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6