N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-3-amine

• ChemBase ID: 462713
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c1(C(=O)N2CC(Nc3cc4c(OCCO4)cc3)CCC2)cc(no1)C(C)C
• Canonical SMILES: O=C(c1onc(c1)C(C)C)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H25N3O4/c1-13(2)16-11-19(27-22-16)20(24)23-7-3-4-15(12-23)21-14-5-6-17-18(10-14)26-9-8-25-17/h5-6,10-11,13,15,21H,3-4,7-9,12H2,1-2H3
• InChIKey: PPBAJCWDWKKZDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-3-amine
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-isopropyl-1,2-oxazole-5-carbonyl)piperidin-3-amine
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-isopropyl-5-isoxazolyl)carbonyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0106614
• LogD (pH = 7.4): 2.1811981
• Log P: 2.1838732
• Molar Refractivity: 102.4936 cm^3
• Polarizability: 38.16426 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.75
• LOG S: -5.08
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 3