N-[2-(cyclohex-1-en-1-yl)ethyl]-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase ID: 498843
• Molecular Formular: C28H34N4O2S2
• Molecular Mass: 522.72516
• Monoisotopic Mass: 522.21231835
• SMILES: c1(c(CN(C(=O)c2scnc2)CCC2=CCCCC2)cc2c(n1)cc(SC)cc2)N1CCC(CC1)O
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cncs1)CCC1=CCCCC1)N1CCC(CC1)O
• InChI: InChI=1S/C28H34N4O2S2/c1-35-24-8-7-21-15-22(27(30-25(21)16-24)31-13-10-23(33)11-14-31)18-32(28(34)26-17-29-19-36-26)12-9-20-5-3-2-4-6-20/h5,7-8,15-17,19,23,33H,2-4,6,9-14,18H2,1H3
• InChIKey: JDSMBUZNZHSRRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-N-{[2-(4-hydroxy-1-piperidinyl)-7-(methylthio)-3-quinolinyl]methyl}-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177715
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.526744
• LogD (pH = 7.4): 4.666575
• Log P: 4.668695
• Molar Refractivity: 150.9545 cm^3
• Polarizability: 57.877335 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.87
• LOG S: -7.64
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 7