N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]propanamide

• ChemBase ID: 724011
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: c1(N2CCC(CC2)CCC(=O)Nc2cc3c(OCCO3)cc2)nccs1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)c1nccs1
• InChI: InChI=1S/C19H23N3O3S/c23-18(21-15-2-3-16-17(13-15)25-11-10-24-16)4-1-14-5-8-22(9-6-14)19-20-7-12-26-19/h2-3,7,12-14H,1,4-6,8-11H2,(H,21,23)
• InChIKey: KWWCMDZIQJZSOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]propanamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302238
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.076249
• LogD (pH = 7.4): 3.0780249
• Log P: 3.0780478
• Molar Refractivity: 101.961 cm^3
• Polarizability: 38.37433 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -3.75
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5