2,3,6-trimethyl-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]quinoline

• ChemBase ID: 407074
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: c1(C(=O)N2CCN(c3nccs3)CC2)c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N1CCN(CC1)c1nccs1)c(c(n2)C)C
• InChI: InChI=1S/C20H22N4OS/c1-13-4-5-17-16(12-13)18(14(2)15(3)22-17)19(25)23-7-9-24(10-8-23)20-21-6-11-26-20/h4-6,11-12H,7-10H2,1-3H3
• InChIKey: VZOYURMWLIYTQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trimethyl-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]quinoline
• IUPAC Traditional name: 2,3,6-trimethyl-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]quinoline
• Synonyms: 2,3,6-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): 3.6546955
• LogD (pH = 7.4): 3.6682138
• Log P: 3.6683884
• Molar Refractivity: 104.7553 cm^3
• Polarizability: 40.203236 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