methyl(quinolin-8-ylmethyl)[(3-{2-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]amine

• ChemBase ID: 598263
• Molecular Formular: C28H31N5O2S
• Molecular Mass: 501.64304
• Monoisotopic Mass: 501.21984626
• SMILES: C(=O)(N1C(CCOc2cc(CN(Cc3c4ncccc4ccc3)C)ccc2)CCCC1)c1nsnc1
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCC1CCCCN1C(=O)c1nsnc1
• InChI: InChI=1S/C28H31N5O2S/c1-32(20-23-9-5-8-22-10-6-14-29-27(22)23)19-21-7-4-12-25(17-21)35-16-13-24-11-2-3-15-33(24)28(34)26-18-30-36-31-26/h4-10,12,14,17-18,24H,2-3,11,13,15-16,19-20H2,1H3
• InChIKey: WUZCDWPOSKNROZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(quinolin-8-ylmethyl)[(3-{2-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]amine
• IUPAC Traditional name: methyl(quinolin-8-ylmethyl)[(3-{2-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]amine
• Synonyms: N-methyl-1-(8-quinolinyl)-N-(3-{2-[1-(1,2,5-thiadiazol-3-ylcarbonyl)-2-piperidinyl]ethoxy}benzyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4856625
• LogD (pH = 7.4): 3.2048542
• Log P: 4.477207
• Molar Refractivity: 143.6404 cm^3
• Polarizability: 55.802628 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.41
• LOG S: -4.61
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 9