methyl(quinolin-6-ylmethyl)[(3-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine

• ChemBase ID: 569904
• Molecular Formular: C27H29N5O2S
• Molecular Mass: 487.61646
• Monoisotopic Mass: 487.20419619
• SMILES: N1(C(=O)c2nsnc2)CC(COc2cc(CN(Cc3cc4c(nccc4)cc3)C)ccc2)CCC1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1cnsn1
• InChI: InChI=1S/C27H29N5O2S/c1-31(17-21-9-10-25-23(13-21)7-3-11-28-25)16-20-5-2-8-24(14-20)34-19-22-6-4-12-32(18-22)27(33)26-15-29-35-30-26/h2-3,5,7-11,13-15,22H,4,6,12,16-19H2,1H3
• InChIKey: JBAIMTFDSREHEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(quinolin-6-ylmethyl)[(3-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
• IUPAC Traditional name: methyl(quinolin-6-ylmethyl)[(3-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
• Synonyms: N-methyl-1-(6-quinolinyl)-N-(3-{[1-(1,2,5-thiadiazol-3-ylcarbonyl)-3-piperidinyl]methoxy}benzyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0970206
• LogD (pH = 7.4): 2.8530164
• Log P: 4.0174336
• Molar Refractivity: 139.114 cm^3
• Polarizability: 53.95866 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.37
• LOG S: -4.35
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 8