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

• ChemBase ID: 426335
• Molecular Formular: C22H25N3O3S
• Molecular Mass: 411.5172
• Monoisotopic Mass: 411.16166268
• SMILES: n1c(oc(c1CN1CC(Nc2cc3c(OCCO3)cc2)CCC1)C)c1sccc1
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)Nc1ccc2c(c1)OCCO2)c1cccs1
• InChI: InChI=1S/C22H25N3O3S/c1-15-18(24-22(28-15)21-5-3-11-29-21)14-25-8-2-4-17(13-25)23-16-6-7-19-20(12-16)27-10-9-26-19/h3,5-7,11-12,17,23H,2,4,8-10,13-14H2,1H3
• InChIKey: CSRBQAUBBXRRDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2329811
• LogD (pH = 7.4): 2.8568883
• Log P: 3.1926816
• Molar Refractivity: 124.3805 cm^3
• Polarizability: 43.915043 Å^3
• Polar Surface Area: 59.76 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: 4.35
• LOG S: -4.83
• Polar Surface Area: 59.76 Å^2
• Rotatable Bonds: 5