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

• ChemBase ID: 713218
• Molecular Formular: C30H42N4O3S
• Molecular Mass: 538.74448
• Monoisotopic Mass: 538.29776222
• SMILES: c1(c(CN(C(=O)CCC(=O)N(C)C)CCC2=CCCCC2)cc2c(n1)cc(SC)cc2)N1CCC(CC1)O
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)CCC(=O)N(C)C)CCC1=CCCCC1)N1CCC(CC1)O
• InChI: InChI=1S/C30H42N4O3S/c1-32(2)28(36)11-12-29(37)34(16-13-22-7-5-4-6-8-22)21-24-19-23-9-10-26(38-3)20-27(23)31-30(24)33-17-14-25(35)15-18-33/h7,9-10,19-20,25,35H,4-6,8,11-18,21H2,1-3H3
• InChIKey: WJMPGJODGUKKGT-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}-N,N-dimethylbutanediamide
• IUPAC Traditional name: N'-[2-(cyclohex-1-en-1-yl)ethyl]-N'-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N,N-dimethylsuccinamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-N-{[2-(4-hydroxy-1-piperidinyl)-7-(methylthio)-3-quinolinyl]methyl}-N',N'-dimethylsuccinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177715
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.346592
• LogD (pH = 7.4): 3.4864402
• Log P: 3.4885607
• Molar Refractivity: 157.8004 cm^3
• Polarizability: 61.129845 Å^3
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.43
• LOG S: -6.66
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 9