6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide

• ChemBase ID: 593561
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: N1(c2ncc(C(=O)NCC)cc2)CCN(Cc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: CCNC(=O)c1ccc(nc1)N1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H26N4O3/c1-2-22-21(26)17-4-6-20(23-14-17)25-9-7-24(8-10-25)15-16-3-5-18-19(13-16)28-12-11-27-18/h3-6,13-14H,2,7-12,15H2,1H3,(H,22,26)
• InChIKey: UBEYJHIRPZLFMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide
• IUPAC Traditional name: 6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide
• Synonyms: 6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-N-ethylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.615169
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.48109457
• LogD (pH = 7.4): 1.8349257
• Log P: 1.9739243
• Molar Refractivity: 108.987 cm^3
• Polarizability: 40.996105 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.28
• LOG S: -3.94
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 5