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

• ChemBase ID: 761180
• Molecular Formular: C29H39N3O3S
• Molecular Mass: 509.70326
• Monoisotopic Mass: 509.27121312
• SMILES: c1(c(CN(C(=O)C2OCCC2)CCC2=CCCCC2)cc2c(n1)cc(SC)cc2)N1CCC(CC1)O
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)C1CCCO1)CCC1=CCCCC1)N1CCC(CC1)O
• InChI: InChI=1S/C29H39N3O3S/c1-36-25-10-9-22-18-23(28(30-26(22)19-25)31-15-12-24(33)13-16-31)20-32(29(34)27-8-5-17-35-27)14-11-21-6-3-2-4-7-21/h6,9-10,18-19,24,27,33H,2-5,7-8,11-17,20H2,1H3
• InChIKey: QSQOBOLPLNNSQR-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}oxolane-2-carboxamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}oxolane-2-carboxamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-N-{[2-(4-hydroxy-1-piperidinyl)-7-(methylthio)-3-quinolinyl]methyl}tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177707
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.324955
• LogD (pH = 7.4): 4.4648004
• Log P: 4.466921
• Molar Refractivity: 149.0312 cm^3
• Polarizability: 58.0458 Å^3
• Polar Surface Area: 65.9 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: 5.04
• LOG S: -6.73
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 7