N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-amine

• ChemBase ID: 532414
• Molecular Formular: C21H28N4O3S
• Molecular Mass: 416.53702
• Monoisotopic Mass: 416.18821178
• SMILES: c1(ncc(s1)CN1CC(Nc2cc3c(OCCO3)cc2)CCC1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1ncc(s1)CN1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H28N4O3S/c1-2-17(23-16-3-4-19-20(12-16)28-11-10-27-19)14-24(5-1)15-18-13-22-21(29-18)25-6-8-26-9-7-25/h3-4,12-13,17,23H,1-2,5-11,14-15H2
• InChIKey: LAHRNWGYBKBHFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-amine
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-amine
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.004154198
• LogD (pH = 7.4): 1.7744318
• Log P: 2.5328643
• Molar Refractivity: 115.021 cm^3
• Polarizability: 43.48302 Å^3
• Polar Surface Area: 59.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.99
• LOG S: -3.96
• Polar Surface Area: 59.09 Å^2
• Rotatable Bonds: 5