N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-amine

• ChemBase ID: 857662
• Molecular Formular: C18H23N3O5S
• Molecular Mass: 393.45732
• Monoisotopic Mass: 393.13584185
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: Cc1onc(c1S(=O)(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H23N3O5S/c1-12-18(13(2)26-20-12)27(22,23)21-7-3-4-15(11-21)19-14-5-6-16-17(10-14)25-9-8-24-16/h5-6,10,15,19H,3-4,7-9,11H2,1-2H3
• InChIKey: QFKWTOVISSUALR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-amine
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(dimethyl-1,2-oxazol-4-ylsulfonyl)piperidin-3-amine
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8580131
• LogD (pH = 7.4): 0.9736084
• Log P: 0.9753017
• Molar Refractivity: 101.6439 cm^3
• Polarizability: 38.748714 Å^3
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.41
• LOG S: -3.68
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 3