2-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-N-(1,3-thiazol-2-yl)acetamide

• ChemBase ID: 860719
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: c1(NC(=O)CN2CC(Nc3cc4c(OCCO4)cc3)CCC2)nccs1
• Canonical SMILES: O=C(Nc1nccs1)CN1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H22N4O3S/c23-17(21-18-19-5-9-26-18)12-22-6-1-2-14(11-22)20-13-3-4-15-16(10-13)25-8-7-24-15/h3-5,9-10,14,20H,1-2,6-8,11-12H2,(H,19,21,23)
• InChIKey: SQXGBNOFGFXRDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-N-(1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
• Synonyms: 2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-piperidinyl]-N-1,3-thiazol-2-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.615225
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8303191
• LogD (pH = 7.4): 1.6647818
• Log P: 1.6986935
• Molar Refractivity: 101.4831 cm^3
• Polarizability: 38.089966 Å^3
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.16
• LOG S: -3.77
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 5