1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(1H-imidazol-1-ylmethyl)piperidine

• ChemBase ID: 644213
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: n1cn(cc1)CC1CCN(Cc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: C1COc2c(O1)cc(cc2)CN1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C18H23N3O2/c1-2-17-18(23-10-9-22-17)11-16(1)13-20-6-3-15(4-7-20)12-21-8-5-19-14-21/h1-2,5,8,11,14-15H,3-4,6-7,9-10,12-13H2
• InChIKey: QEEIFCUMBKKWCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(1H-imidazol-1-ylmethyl)piperidine
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(imidazol-1-ylmethyl)piperidine
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(1H-imidazol-1-ylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4105959
• LogD (pH = 7.4): 0.68858284
• Log P: 1.8034644
• Molar Refractivity: 89.7486 cm^3
• Polarizability: 34.64755 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.76
• LOG S: -1.98
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 4