1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 405772
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)C2Oc3c(OC2)cccc3)CC1
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C20H25N3O3/c1-14(2)23-12-9-21-19(23)15-7-10-22(11-8-15)20(24)18-13-25-16-5-3-4-6-17(16)26-18/h3-6,9,12,14-15,18H,7-8,10-11,13H2,1-2H3
• InChIKey: CUJUYBBNPUAASU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-4-(1-isopropylimidazol-2-yl)piperidine
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-4-(1-isopropyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.689421
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4191515
• LogD (pH = 7.4): 2.0590158
• Log P: 2.0880833
• Molar Refractivity: 97.7167 cm^3
• Polarizability: 38.02515 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.04
• LOG S: -3.53
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3