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

• ChemBase ID: 817507
• Molecular Formular: C29H39N3O2S
• Molecular Mass: 493.70386
• Monoisotopic Mass: 493.2762985
• SMILES: c1(c(CN(C(=O)C2CCC2)CCC2=CCCCC2)cc2c(n1)cc(SC)cc2)N1CCC(CC1)O
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)C1CCC1)CCC1=CCCCC1)N1CCC(CC1)O
• InChI: InChI=1S/C29H39N3O2S/c1-35-26-11-10-23-18-24(28(30-27(23)19-26)31-16-13-25(33)14-17-31)20-32(29(34)22-8-5-9-22)15-12-21-6-3-2-4-7-21/h6,10-11,18-19,22,25,33H,2-5,7-9,12-17,20H2,1H3
• InChIKey: QSHYVWSZMITLFP-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}cyclobutanecarboxamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}cyclobutanecarboxamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-N-{[2-(4-hydroxy-1-piperidinyl)-7-(methylthio)-3-quinolinyl]methyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.1056848
• LogD (pH = 7.4): 5.245533
• Log P: 5.2476535
• Molar Refractivity: 147.2917 cm^3
• Polarizability: 57.370155 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.24
• LOG S: -7.52
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 7