N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(thiophen-3-yl)acetamide

• ChemBase ID: 663207
• Molecular Formular: C31H38N4O2S
• Molecular Mass: 530.72402
• Monoisotopic Mass: 530.27154748
• SMILES: c1(c(CN(C(=O)Cc2cscc2)CCC2=CCCCC2)cc2c(n1)ccc(c2)C)N1CCN(C(=O)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)N1CCN(CC1)C(=O)C)CN(C(=O)Cc1cscc1)CCC1=CCCCC1
• InChI: InChI=1S/C31H38N4O2S/c1-23-8-9-29-27(18-23)20-28(31(32-29)34-15-13-33(14-16-34)24(2)36)21-35(12-10-25-6-4-3-5-7-25)30(37)19-26-11-17-38-22-26/h6,8-9,11,17-18,20,22H,3-5,7,10,12-16,19,21H2,1-2H3
• InChIKey: FZRDQYFSLSTXKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(thiophen-3-yl)acetamide
• IUPAC Traditional name: N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(thiophen-3-yl)acetamide
• Synonyms: N-{[2-(4-acetyl-1-piperazinyl)-6-methyl-3-quinolinyl]methyl}-N-[2-(1-cyclohexen-1-yl)ethyl]-2-(3-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.924762
• LogD (pH = 7.4): 5.2722597
• Log P: 5.2792287
• Molar Refractivity: 155.9985 cm^3
• Polarizability: 60.107662 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.19
• LOG S: -6.59
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 8