methyl(quinolin-6-ylmethyl)[(4-{2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine

• ChemBase ID: 633605
• Molecular Formular: C29H32N4O2S
• Molecular Mass: 500.65498
• Monoisotopic Mass: 500.22459728
• SMILES: C(=O)(N1CCN(CC1)CCOc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1)c1sccc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C29H32N4O2S/c1-31(22-24-8-11-27-25(20-24)4-2-12-30-27)21-23-6-9-26(10-7-23)35-18-17-32-13-15-33(16-14-32)29(34)28-5-3-19-36-28/h2-12,19-20H,13-18,21-22H2,1H3
• InChIKey: VFBBEUDXQLQPMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(quinolin-6-ylmethyl)[(4-{2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine
• IUPAC Traditional name: methyl(quinolin-6-ylmethyl)[(4-{2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine
• Synonyms: N-methyl-1-(6-quinolinyl)-N-(4-{2-[4-(2-thienylcarbonyl)-1-piperazinyl]ethoxy}benzyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.71312064
• LogD (pH = 7.4): 3.2127306
• Log P: 4.498813
• Molar Refractivity: 145.4986 cm^3
• Polarizability: 57.218163 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.23
• LOG S: -3.72
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 9