(2E)-N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide

• ChemBase ID: 691620
• Molecular Formular: C35H42N4O3
• Molecular Mass: 566.73298
• Monoisotopic Mass: 566.32569122
• SMILES: c1(c(CN(C(=O)/C=C/c2ccc(cc2)OC)CCC2=CCCCC2)cc2c(n1)ccc(c2)C)N1CCN(C(=O)C)CC1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N(Cc1cc2cc(C)ccc2nc1N1CCN(CC1)C(=O)C)CCC1=CCCCC1
• InChI: InChI=1S/C35H42N4O3/c1-26-9-15-33-30(23-26)24-31(35(36-33)38-21-19-37(20-22-38)27(2)40)25-39(18-17-28-7-5-4-6-8-28)34(41)16-12-29-10-13-32(42-3)14-11-29/h7,9-16,23-24H,4-6,8,17-22,25H2,1-3H3/b16-12+
• InChIKey: REVZFAPHODOSSH-FOWTUZBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
• Synonyms: (2E)-N-{[2-(4-acetyl-1-piperazinyl)-6-methyl-3-quinolinyl]methyl}-N-[2-(1-cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)acrylamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.5117807
• LogD (pH = 7.4): 5.8592396
• Log P: 5.8662076
• Molar Refractivity: 171.0502 cm^3
• Polarizability: 65.67351 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.4
• LOG S: -7.54
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 8