2,7,8-trimethyl-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]quinoline

• ChemBase ID: 567314
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: c1(C(=O)N2CCN(c3nccs3)CC2)c2c(nc(c1)C)c(c(cc2)C)C
• Canonical SMILES: Cc1cc(C(=O)N2CCN(CC2)c2nccs2)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C20H22N4OS/c1-13-4-5-16-17(12-14(2)22-18(16)15(13)3)19(25)23-7-9-24(10-8-23)20-21-6-11-26-20/h4-6,11-12H,7-10H2,1-3H3
• InChIKey: GRVCWHFDWWJBLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7,8-trimethyl-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]quinoline
• IUPAC Traditional name: 2,7,8-trimethyl-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]quinoline
• Synonyms: 2,7,8-trimethyl-4-{[4-(1,3-thiazol-2-yl)-1-piperazinyl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6574779
• LogD (pH = 7.4): 3.6682498
• Log P: 3.6683884
• Molar Refractivity: 104.7553 cm^3
• Polarizability: 40.203773 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.79
• LOG S: -3.4
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2