methyl(quinolin-6-ylmethyl)[(4-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]amine

• ChemBase ID: 714013
• Molecular Formular: C26H27N5O2S
• Molecular Mass: 473.58988
• Monoisotopic Mass: 473.18854613
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(CN(Cc3cc4c(nccc4)cc3)C)cc2)nsnc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1cnsn1
• InChI: InChI=1S/C26H27N5O2S/c1-30(18-20-6-9-24-21(15-20)3-2-12-27-24)17-19-4-7-22(8-5-19)33-23-10-13-31(14-11-23)26(32)25-16-28-34-29-25/h2-9,12,15-16,23H,10-11,13-14,17-18H2,1H3
• InChIKey: DCLGXJSEFYADBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(quinolin-6-ylmethyl)[(4-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]amine
• IUPAC Traditional name: methyl(quinolin-6-ylmethyl)[(4-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]amine
• Synonyms: N-methyl-1-(6-quinolinyl)-N-(4-{[1-(1,2,5-thiadiazol-3-ylcarbonyl)-4-piperidinyl]oxy}benzyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.523547
• LogD (pH = 7.4): 2.2585757
• Log P: 3.515276
• Molar Refractivity: 134.3948 cm^3
• Polarizability: 52.115856 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.75
• LOG S: -4.07
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 7