1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 424964
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: C(=O)(N1CC(Nc2cc3c(OCCO3)cc2)CCC1)Cn1nccc1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCCO2)Cn1cccn1
• InChI: InChI=1S/C18H22N4O3/c23-18(13-22-8-2-6-19-22)21-7-1-3-15(12-21)20-14-4-5-16-17(11-14)25-10-9-24-16/h2,4-6,8,11,15,20H,1,3,7,9-10,12-13H2
• InChIKey: RIPTUCLRKFCVSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-(pyrazol-1-yl)ethanone
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1H-pyrazol-1-ylacetyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5947452
• LogD (pH = 7.4): 0.76993155
• Log P: 0.77269477
• Molar Refractivity: 105.113 cm^3
• Polarizability: 35.57527 Å^3
• Polar Surface Area: 68.62 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: 2.14
• LOG S: -3.5
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4