2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 748065
• Molecular Formular: C18H20ClN3O3
• Molecular Mass: 361.8227
• Monoisotopic Mass: 361.1193192
• SMILES: C(=O)(N1CCC(c2ncc[nH]2)CC1)Cc1c(cc2c(c1)OCCO2)Cl
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)Cc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C18H20ClN3O3/c19-14-11-16-15(24-7-8-25-16)9-13(14)10-17(23)22-5-1-12(2-6-22)18-20-3-4-21-18/h3-4,9,11-12H,1-2,5-8,10H2,(H,20,21)
• InChIKey: GSFDIRRYCJPEKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
• Synonyms: 1-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-4-(1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8746219
• LogD (pH = 7.4): 1.5976309
• Log P: 1.6428777
• Molar Refractivity: 93.9351 cm^3
• Polarizability: 36.330482 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -3.49
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3