ethyl 4-(6-methyl-3-{[(thiophen-2-ylmethyl)amino]methyl}quinolin-2-yl)piperazine-1-carboxylate

• ChemBase ID: 841069
• Molecular Formular: C23H28N4O2S
• Molecular Mass: 424.55902
• Monoisotopic Mass: 424.19329716
• SMILES: c1(nc2c(cc1CNCc1sccc1)cc(cc2)C)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2ccc(cc2cc1CNCc1cccs1)C
• InChI: InChI=1S/C23H28N4O2S/c1-3-29-23(28)27-10-8-26(9-11-27)22-19(15-24-16-20-5-4-12-30-20)14-18-13-17(2)6-7-21(18)25-22/h4-7,12-14,24H,3,8-11,15-16H2,1-2H3
• InChIKey: OBLBLCZFSDSCFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(6-methyl-3-{[(thiophen-2-ylmethyl)amino]methyl}quinolin-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(6-methyl-3-{[(thiophen-2-ylmethyl)amino]methyl}quinolin-2-yl)piperazine-1-carboxylate
• Synonyms: ethyl 4-(6-methyl-3-{[(2-thienylmethyl)amino]methyl}-2-quinolinyl)-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0007246
• LogD (pH = 7.4): 3.746243
• Log P: 4.5926394
• Molar Refractivity: 121.2066 cm^3
• Polarizability: 47.350533 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.81
• LOG S: -6.35
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5