N-[2-(cyclohex-1-en-1-yl)ethyl]-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}pent-4-enamide

• ChemBase ID: 645850
• Molecular Formular: C29H39N3O2S
• Molecular Mass: 493.70386
• Monoisotopic Mass: 493.2762985
• SMILES: c1(c(CN(C(=O)CCC=C)CCC2=CCCCC2)cc2c(n1)cc(SC)cc2)N1CCC(CC1)O
• Canonical SMILES: C=CCCC(=O)N(Cc1cc2ccc(cc2nc1N1CCC(CC1)O)SC)CCC1=CCCCC1
• InChI: InChI=1S/C29H39N3O2S/c1-3-4-10-28(34)32(16-13-22-8-6-5-7-9-22)21-24-19-23-11-12-26(35-2)20-27(23)30-29(24)31-17-14-25(33)15-18-31/h3,8,11-12,19-20,25,33H,1,4-7,9-10,13-18,21H2,2H3
• InChIKey: RFGRWKJTFQUJRR-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}pent-4-enamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}pent-4-enamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-N-{[2-(4-hydroxy-1-piperidinyl)-7-(methylthio)-3-quinolinyl]methyl}-4-pentenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.1670046
• LogD (pH = 7.4): 5.306853
• Log P: 5.308974
• Molar Refractivity: 149.1645 cm^3
• Polarizability: 57.869083 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.43
• LOG S: -7.42
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 9