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

• ChemBase ID: 550214
• Molecular Formular: C28H29FN4O3S
• Molecular Mass: 520.6182632
• Monoisotopic Mass: 520.19444003
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)F)N1CCC(CC1)O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1csc(n1)C)Cc1cc2ccc(cc2nc1N1CCC(CC1)O)F
• InChI: InChI=1S/C28H29FN4O3S/c1-18-30-26(17-37-18)28(35)33(15-19-3-7-24(36-2)8-4-19)16-21-13-20-5-6-22(29)14-25(20)31-27(21)32-11-9-23(34)10-12-32/h3-8,13-14,17,23,34H,9-12,15-16H2,1-2H3
• InChIKey: BCUBCAMXAOLKPS-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]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
• Synonyms: N-{[7-fluoro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-N-(4-methoxybenzyl)-2-methyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177715
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.9463892
• LogD (pH = 7.4): 4.049644
• Log P: 4.0511384
• Molar Refractivity: 142.4994 cm^3
• Polarizability: 54.602573 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.38
• LOG S: -6.85
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6